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PUBCHEM-ZINC06132887

 MMsINC code: MMs03553212
Type: Neutral
Formula: C8H10N4O
SMILES:   Oc1ccccc1\C=N/N=C(N)N
InChI:   InChI=1/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,13H,(H4,9,10,12)/b11-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -1.55627  SlogP: -0.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154329  Sterimol/B1: 2.15295  Sterimol/B2: 2.4895  Sterimol/B3: 2.7635
  Sterimol/B4: 5.95264  Sterimol/L: 11.8965 
 
 Surface and Volume Properties
  Accessible surface: 376.963  Positive charged surface: 262.58  Negative charged surface: 114.383  Volume: 168.375
  Hydrophobic surface: 159.571  Hydrophilic surface: 217.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.