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NCID-ZINC00401828

 MMsINC code: MMs02216512
Type: Neutral
Formula: C7H8N2O
SMILES:   O=CNc1ncccc1C
InChI:   InChI=1/C7H8N2O/c1-6-3-2-4-8-7(6)9-5-10/h2-5H,1H3,(H,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -0.69684  SlogP: 0.95832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240373  Sterimol/B1: 2.07562  Sterimol/B2: 2.10132  Sterimol/B3: 2.512
  Sterimol/B4: 6.62761  Sterimol/L: 9.97491 
 
 Surface and Volume Properties
  Accessible surface: 313.94  Positive charged surface: 218.277  Negative charged surface: 95.6631  Volume: 134.375
  Hydrophobic surface: 224.622  Hydrophilic surface: 89.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.