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KEYORGANICS-ZINC01382016

 MMsINC code: MMs02093981
Type: Neutral
Formula: C15H16N4O
SMILES:   O(C)c1ccc(Nc2nccc(N(C)C)c2C#N)cc1
InChI:   InChI=1/C15H16N4O/c1-19(2)14-8-9-17-15(13(14)10-16)18-11-4-6-12(20-3)7-5-11/h4-9H,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -2.38704  SlogP: 2.77148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448678  Sterimol/B1: 2.23837  Sterimol/B2: 4.11299  Sterimol/B3: 4.70694
  Sterimol/B4: 5.12106  Sterimol/L: 16.1765 
 
 Surface and Volume Properties
  Accessible surface: 518.689  Positive charged surface: 386.374  Negative charged surface: 132.315  Volume: 266.625
  Hydrophobic surface: 425.014  Hydrophilic surface: 93.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.