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PUBCHEM-ZINC00968928

 MMsINC code: MMs02746283
Type: Neutral
Formula: C15H15N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1ccncc1)C(C)C
InChI:   InChI=1/C15H15N5O/c1-8(2)13-12-11(9-3-5-18-6-4-9)10(7-16)14(17)21-15(12)20-19-13/h3-6,8,11H,17H2,1-2H3,(H,19,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.319 g/mol  logS: -2.49354  SlogP: 2.14628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25132  Sterimol/B1: 3.47627  Sterimol/B2: 5.04347  Sterimol/B3: 5.12149
  Sterimol/B4: 5.39201  Sterimol/L: 11.4456 
 
 Surface and Volume Properties
  Accessible surface: 481.397  Positive charged surface: 316.584  Negative charged surface: 164.814  Volume: 267
  Hydrophobic surface: 243.788  Hydrophilic surface: 237.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.