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PUBCHEM-ZINC01566105

 MMsINC code: MMs02814649
Type: Neutral
Formula: C8H10N6O
SMILES:   O=C(N)CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C8H10N6O/c9-5(15)1-2-14-4-13-6-7(10)11-3-12-8(6)14/h3-4H,1-2H2,(H2,9,15)(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.209 g/mol  logS: -1.55857  SlogP: -0.4497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681698  Sterimol/B1: 2.55332  Sterimol/B2: 2.75728  Sterimol/B3: 3.4479
  Sterimol/B4: 6.53031  Sterimol/L: 13.3731 
 
 Surface and Volume Properties
  Accessible surface: 401.017  Positive charged surface: 309.411  Negative charged surface: 91.6061  Volume: 182.25
  Hydrophobic surface: 135.891  Hydrophilic surface: 265.126
 
 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.