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ENAMINE-ZINC02654623

 MMsINC code: MMs01277904
Type: Neutral
Formula: C10H7ClN2O2
SMILES:   Clc1nc2n(C=CC=C2)c1\C=C\C(O)=O
InChI:   InChI=1/C10H7ClN2O2/c11-10-7(4-5-9(14)15)13-6-2-1-3-8(13)12-10/h1-6H,(H,14,15)/b5-4+

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Potential Energy
Epot(MMFF94)=33.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.631 g/mol  logS: -2.28941  SlogP: 2.1318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028068  Sterimol/B1: 2.36196  Sterimol/B2: 2.96176  Sterimol/B3: 3.55831
  Sterimol/B4: 5.64873  Sterimol/L: 13.1365 
 
 Surface and Volume Properties
  Accessible surface: 405.235  Positive charged surface: 173.596  Negative charged surface: 231.638  Volume: 187.875
  Hydrophobic surface: 273.94  Hydrophilic surface: 131.295
 
 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


MMs01277905
ENAMINE-ZINC02654623