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CHEMDIV-ZINC00208642

 MMsINC code: MMs00839957
Type: Neutral
Formula: C10H10N4O
SMILES:   O=C1n2ncc(c2NC(C)=C1CC)C#N
InChI:   InChI=1/C10H10N4O/c1-3-8-6(2)13-9-7(4-11)5-12-14(9)10(8)15/h5,13H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -1.82063  SlogP: 1.50448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613055  Sterimol/B1: 2.17651  Sterimol/B2: 3.41942  Sterimol/B3: 3.52733
  Sterimol/B4: 5.25154  Sterimol/L: 12.3199 
 
 Surface and Volume Properties
  Accessible surface: 398.209  Positive charged surface: 230.851  Negative charged surface: 167.358  Volume: 188.5
  Hydrophobic surface: 222.49  Hydrophilic surface: 175.719
 
 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.