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PUBCHEM-ZINC05543476

 MMsINC code: MMs03302760
Type: Neutral
Formula: C8H9N5
SMILES:   n1ccn(c1)C(n1ccnc1)=NC
InChI:   InChI=1/C8H9N5/c1-9-8(12-4-2-10-6-12)13-5-3-11-7-13/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -0.71372  SlogP: 0.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627882  Sterimol/B1: 2.55149  Sterimol/B2: 2.56903  Sterimol/B3: 3.02298
  Sterimol/B4: 6.2197  Sterimol/L: 11.4602 
 
 Surface and Volume Properties
  Accessible surface: 357.128  Positive charged surface: 274.425  Negative charged surface: 82.7022  Volume: 168.125
  Hydrophobic surface: 266.831  Hydrophilic surface: 90.297
 
 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.