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ENAMINE-ZINC03206598

 MMsINC code: MMs01306210
Type: Neutral
Formula: C7H10N4
SMILES:   n1n(CCC#N)c(N)cc1C
InChI:   InChI=1/C7H10N4/c1-6-5-7(9)11(10-6)4-2-3-8/h5H,2,4,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.185 g/mol  logS: -0.31975  SlogP: 0.953804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071434  Sterimol/B1: 2.51715  Sterimol/B2: 2.7118  Sterimol/B3: 2.92748
  Sterimol/B4: 5.50083  Sterimol/L: 12.1826 
 
 Surface and Volume Properties
  Accessible surface: 356.939  Positive charged surface: 231.239  Negative charged surface: 125.7  Volume: 152.875
  Hydrophobic surface: 208.966  Hydrophilic surface: 147.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.