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NCID-ZINC04403725

 MMsINC code: MMs02384876
Type: Neutral
Formula: C9H10N2O2
SMILES:   O\N=C(/C(=N/O)/C)\c1ccccc1
InChI:   InChI=1/C9H10N2O2/c1-7(10-12)9(11-13)8-5-3-2-4-6-8/h2-6,12-13H,1H3/b10-7-,11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.191 g/mol  logS: -1.65894  SlogP: 1.715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199545  Sterimol/B1: 3.56204  Sterimol/B2: 3.70224  Sterimol/B3: 3.84848
  Sterimol/B4: 5.42632  Sterimol/L: 11.1315 
 
 Surface and Volume Properties
  Accessible surface: 378.402  Positive charged surface: 237.86  Negative charged surface: 140.542  Volume: 172.125
  Hydrophobic surface: 251.203  Hydrophilic surface: 127.199
 
 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.