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AURORAFEINCHEMIE-ZINC04149591

 MMsINC code: MMs00468822
Type: Neutral
Formula: C19H17N5O4
SMILES:   OC(=O)C1C=2C(CN(CC=2)C)C(C(C#N)(C#N)C1=N)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C19H17N5O4/c1-23-7-6-13-14(8-23)16(11-2-4-12(5-3-11)24(27)28)19(9-20,10-21)17(22)15(13)18(25)26/h2-6,14-16,22H,7-8H2,1H3,(H,25,26)/b22-17+/t14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.376 g/mol  logS: -3.22237  SlogP: 1.93414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158377  Sterimol/B1: 2.22486  Sterimol/B2: 3.62707  Sterimol/B3: 4.93733
  Sterimol/B4: 8.96877  Sterimol/L: 15.5782 
 
 Surface and Volume Properties
  Accessible surface: 561.821  Positive charged surface: 289.358  Negative charged surface: 272.463  Volume: 330
  Hydrophobic surface: 243.723  Hydrophilic surface: 318.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00468823
AURORAFEINCHEMIE-ZINC04149591