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NCID-ZINC02046621

 MMsINC code: MMs02379878
Type: Neutral
Formula: C7H6N4O
SMILES:   O\N=C/1\N=NNc2c\1cccc2
InChI:   InChI=1/C7H6N4O/c12-10-7-5-3-1-2-4-6(5)8-11-9-7/h1-4,12H,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.152 g/mol  logS: -1.47604  SlogP: 1.6151  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.76644e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 2.49678
  Sterimol/B4: 5.99139  Sterimol/L: 10.9054 
 
 Surface and Volume Properties
  Accessible surface: 328.513  Positive charged surface: 163.485  Negative charged surface: 165.029  Volume: 141.125
  Hydrophobic surface: 194.823  Hydrophilic surface: 133.69
 
 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.