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CHEMDIV-ZINC02497933

 MMsINC code: MMs00881863
Type: Neutral
Formula: C12H12N2O3
SMILES:   o1cccc1CNC(=O)c1noc(c1)C1CC1
InChI:   InChI=1/C12H12N2O3/c15-12(13-7-9-2-1-5-16-9)10-6-11(17-14-10)8-3-4-8/h1-2,5-6,8H,3-4,7H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=40.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.46464  SlogP: 2.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405293  Sterimol/B1: 2.38489  Sterimol/B2: 2.96602  Sterimol/B3: 3.57063
  Sterimol/B4: 5.36841  Sterimol/L: 15.4768 
 
 Surface and Volume Properties
  Accessible surface: 475.528  Positive charged surface: 259.301  Negative charged surface: 216.227  Volume: 218.125
  Hydrophobic surface: 329.985  Hydrophilic surface: 145.543
 
 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.