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NCID-ZINC01615408

 MMsINC code: MMs02265075
Type: Neutral
Formula: C9H7ClN2O2
SMILES:   Clc1cc2N(C(=O)C)C(Oc2cc1)=N
InChI:   InChI=1/C9H7ClN2O2/c1-5(13)12-7-4-6(10)2-3-8(7)14-9(12)11/h2-4,11H,1H3/b11-9-

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Potential Energy
Epot(MMFF94)=45.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.62 g/mol  logS: -3.38609  SlogP: 2.02007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011871  Sterimol/B1: 1.307  Sterimol/B2: 2.23666  Sterimol/B3: 2.50843
  Sterimol/B4: 7.22392  Sterimol/L: 11.112 
 
 Surface and Volume Properties
  Accessible surface: 370.776  Positive charged surface: 177.675  Negative charged surface: 193.101  Volume: 175.875
  Hydrophobic surface: 262.831  Hydrophilic surface: 107.945
 
 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.