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KEYORGANICS-ZINC03883417

 MMsINC code: MMs02114055
Type: Neutral
Formula: C9H12N2O3
SMILES:   O(C)c1cc(cc(OC)c1)/C(=N/O)/N
InChI:   InChI=1/C9H12N2O3/c1-13-7-3-6(9(10)11-12)4-8(5-7)14-2/h3-5,12H,1-2H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -1.55298  SlogP: 0.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041814  Sterimol/B1: 2.29942  Sterimol/B2: 2.50654  Sterimol/B3: 2.90864
  Sterimol/B4: 7.01867  Sterimol/L: 10.654 
 
 Surface and Volume Properties
  Accessible surface: 400.508  Positive charged surface: 304.763  Negative charged surface: 95.7452  Volume: 183.75
  Hydrophobic surface: 240.479  Hydrophilic surface: 160.029
 
 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.