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IBS-ZINC04311851

 MMsINC code: MMs01884105
Type: Neutral
Formula: C7H9N7
SMILES:   n1c(cc(nc1N)Nn1cnnc1)C
InChI:   InChI=1/C7H9N7/c1-5-2-6(12-7(8)11-5)13-14-3-9-10-4-14/h2-4H,1H3,(H3,8,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.38952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.198 g/mol  logS: -1.24867  SlogP: -0.16608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101987  Sterimol/B1: 2.11251  Sterimol/B2: 2.5032  Sterimol/B3: 2.65346
  Sterimol/B4: 5.91847  Sterimol/L: 12.2441 
 
 Surface and Volume Properties
  Accessible surface: 379.987  Positive charged surface: 260.115  Negative charged surface: 119.873  Volume: 169.875
  Hydrophobic surface: 201.734  Hydrophilic surface: 178.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.