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IBS-ZINC00246385

 MMsINC code: MMs01733655
Type: Neutral
Formula: C11H11ClN2O
SMILES:   Clc1nc(n(c1)C)C(O)c1ccccc1
InChI:   InChI=1/C11H11ClN2O/c1-14-7-9(12)13-11(14)10(15)8-5-3-2-4-6-8/h2-7,10,15H,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.675 g/mol  logS: -2.2994  SlogP: 2.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181075  Sterimol/B1: 1.99178  Sterimol/B2: 3.71758  Sterimol/B3: 4.13053
  Sterimol/B4: 6.95344  Sterimol/L: 11.3005 
 
 Surface and Volume Properties
  Accessible surface: 420.031  Positive charged surface: 215.475  Negative charged surface: 204.556  Volume: 206.25
  Hydrophobic surface: 343.922  Hydrophilic surface: 76.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.