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PUBCHEM-ZINC05424735

 MMsINC code: MMs03266141
Type: Neutral
Formula: C15H14N6O
SMILES:   O=C1NN=C(C(C1)C)c1cc2[nH]c(nc2cc1)-c1[nH]ncc1
InChI:   InChI=1/C15H14N6O/c1-8-6-13(22)20-21-14(8)9-2-3-10-12(7-9)18-15(17-10)11-4-5-16-19-11/h2-5,7-8H,6H2,1H3,(H,16,19)(H,17,18)(H,20,22)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.318 g/mol  logS: -3.6937  SlogP: 1.8131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250827  Sterimol/B1: 2.02394  Sterimol/B2: 3.4131  Sterimol/B3: 4.70055
  Sterimol/B4: 5.38418  Sterimol/L: 17.5194 
 
 Surface and Volume Properties
  Accessible surface: 518.121  Positive charged surface: 316.228  Negative charged surface: 201.893  Volume: 267.375
  Hydrophobic surface: 310.869  Hydrophilic surface: 207.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.