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ENAMINE-ZINC06939844

 MMsINC code: MMs01714649
Type: Neutral
Formula: C9H12N2O3
SMILES:   O(C)c1cc(OC)ccc1/C(=N\O)/N
InChI:   InChI=1/C9H12N2O3/c1-13-6-3-4-7(9(10)11-12)8(5-6)14-2/h3-5,12H,1-2H3,(H2,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9174 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: 0.0165912  Sterimol/B1: 2.37521  Sterimol/B2: 2.37553  Sterimol/B3: 4.0312
  Sterimol/B4: 5.50228  Sterimol/L: 13.0828 
 
 Surface and Volume Properties
  Accessible surface: 397.997  Positive charged surface: 306.116  Negative charged surface: 91.8811  Volume: 181.125
  Hydrophobic surface: 260.931  Hydrophilic surface: 137.066
 
 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.