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PUBCHEM-ZINC05361792

 MMsINC code: MMs03248841
Type: Neutral
Formula: C9H10N2O2
SMILES:   O\N=C\c1cc(cc(c1)\C=N\O)C
InChI:   InChI=1/C9H10N2O2/c1-7-2-8(5-10-12)4-9(3-7)6-11-13/h2-6,12-13H,1H3/b10-5+,11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.191 g/mol  logS: -1.50146  SlogP: 1.61122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121543  Sterimol/B1: 2.10293  Sterimol/B2: 2.51214  Sterimol/B3: 5.49829
  Sterimol/B4: 5.50119  Sterimol/L: 10.5603 
 
 Surface and Volume Properties
  Accessible surface: 394.539  Positive charged surface: 248.309  Negative charged surface: 146.23  Volume: 173.625
  Hydrophobic surface: 203.308  Hydrophilic surface: 191.231
 
 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.