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PUBCHEM-ZINC02919781

 MMsINC code: MMs02959666
Type: Neutral
Formula: C19H19N5O2
SMILES:   O=[N+]([O-])c1cc(ccc1)C1n2ncnc2NC(C1)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H19N5O2/c1-12-6-7-14(8-13(12)2)17-10-18(23-19(22-17)20-11-21-23)15-4-3-5-16(9-15)24(25)26/h3-9,11,17-18H,10H2,1-2H3,(H,20,21,22)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.394 g/mol  logS: -5.90007  SlogP: 4.14044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177739  Sterimol/B1: 3.11801  Sterimol/B2: 4.50096  Sterimol/B3: 5.41401
  Sterimol/B4: 6.77662  Sterimol/L: 14.6745 
 
 Surface and Volume Properties
  Accessible surface: 581.746  Positive charged surface: 326.341  Negative charged surface: 255.405  Volume: 325.375
  Hydrophobic surface: 400.899  Hydrophilic surface: 180.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.