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KEYORGANICS-ZINC01388071

 MMsINC code: MMs02097593
Type: Neutral
Formula: C11H10N2O2
SMILES:   O(C(=O)c1ccc(cc1)-c1[nH]ccn1)C
InChI:   InChI=1/C11H10N2O2/c1-15-11(14)9-4-2-8(3-5-9)10-12-6-7-13-10/h2-7H,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=42.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -3.05649  SlogP: 1.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00498769  Sterimol/B1: 2.37486  Sterimol/B2: 2.37525  Sterimol/B3: 2.93261
  Sterimol/B4: 4.47607  Sterimol/L: 14.3396 
 
 Surface and Volume Properties
  Accessible surface: 411.815  Positive charged surface: 278.359  Negative charged surface: 133.456  Volume: 194.625
  Hydrophobic surface: 313.129  Hydrophilic surface: 98.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.