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CHEMBRIDGE-ZINC01054954

 MMsINC code: MMs00654321
Type: Neutral
Formula: C10H10N2O3
SMILES:   o1cccc1CNC(=O)c1noc(c1)C
InChI:   InChI=1/C10H10N2O3/c1-7-5-9(12-15-7)10(13)11-6-8-3-2-4-14-8/h2-5H,6H2,1H3,(H,11,13)

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Potential Energy
Epot(MMFF94)=32.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -2.16314  SlogP: 1.77242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407281  Sterimol/B1: 2.65015  Sterimol/B2: 3.05168  Sterimol/B3: 3.42268
  Sterimol/B4: 4.59343  Sterimol/L: 14.3565 
 
 Surface and Volume Properties
  Accessible surface: 426.414  Positive charged surface: 216.668  Negative charged surface: 209.745  Volume: 189.375
  Hydrophobic surface: 327.056  Hydrophilic surface: 99.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.