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NCID-ZINC05048696

 MMsINC code: MMs02432803
Type: Neutral
Formula: C8H8N2O2
SMILES:   O\N=C\c1ccc(cc1)\C=N/O
InChI:   InChI=1/C8H8N2O2/c11-9-5-7-1-2-8(4-3-7)6-10-12/h1-6,11-12H/b9-5-,10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.164 g/mol  logS: -1.02754  SlogP: 1.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00287728  Sterimol/B1: 2.1152  Sterimol/B2: 2.252  Sterimol/B3: 2.53802
  Sterimol/B4: 5.25928  Sterimol/L: 12.5568 
 
 Surface and Volume Properties
  Accessible surface: 358.04  Positive charged surface: 228.279  Negative charged surface: 129.762  Volume: 153.5
  Hydrophobic surface: 164.834  Hydrophilic surface: 193.206
 
 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.