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APOLLO-ZINC00162513

 MMsINC code: MMs00046703
Type: Neutral
Formula: C7H8N4
SMILES:   n1cncc(C#N)c1N(C)C
InChI:   InChI=1/C7H8N4/c1-11(2)7-6(3-8)4-9-5-10-7/h4-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.169 g/mol  logS: -0.87734  SlogP: 0.414284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902183  Sterimol/B1: 2.21644  Sterimol/B2: 3.01756  Sterimol/B3: 3.39991
  Sterimol/B4: 6.39948  Sterimol/L: 9.18084 
 
 Surface and Volume Properties
  Accessible surface: 328.417  Positive charged surface: 260.801  Negative charged surface: 67.6166  Volume: 145.375
  Hydrophobic surface: 199.692  Hydrophilic surface: 128.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.