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NCID-ZINC04758521

 MMsINC code: MMs02400793
Type: Neutral
Formula: C6H6N2O
SMILES:   O\N=C/c1ncccc1
InChI:   InChI=1/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H/b8-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.127 g/mol  logS: -0.10099  SlogP: 0.8897  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.08202e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09835  Sterimol/B3: 3.16685
  Sterimol/B4: 4.6831  Sterimol/L: 9.32652 
 
 Surface and Volume Properties
  Accessible surface: 294.901  Positive charged surface: 198.411  Negative charged surface: 96.4902  Volume: 118.375
  Hydrophobic surface: 184.747  Hydrophilic surface: 110.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.