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IBS-ZINC04005481

 MMsINC code: MMs01874101
Type: Neutral
Formula: C14H17N5O4
SMILES:   O(C(=O)c1n(c2ncc([N+](=O)[O-])cc2c1\N=C\N(C)C)C)CC
InChI:   InChI=1/C14H17N5O4/c1-5-23-14(20)12-11(16-8-17(2)3)10-6-9(19(21)22)7-15-13(10)18(12)4/h6-8H,5H2,1-4H3/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.321 g/mol  logS: -3.75951  SlogP: 2.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703062  Sterimol/B1: 3.40225  Sterimol/B2: 3.56672  Sterimol/B3: 5.92422
  Sterimol/B4: 7.01563  Sterimol/L: 15.2483 
 
 Surface and Volume Properties
  Accessible surface: 570.662  Positive charged surface: 421.629  Negative charged surface: 144.242  Volume: 289.875
  Hydrophobic surface: 419.608  Hydrophilic surface: 151.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01874102
IBS-ZINC04005481