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ENAMINE-ZINC02654623

 MMsINC code: MMs01277905
Type: Ionized
Formula: C10H6ClN2O2-
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)/p-1/b5-4+

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Potential Energy
Epot(MMFF94)=25.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.623 g/mol  logS: -2.54986  SlogP: 0.7971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197377  Sterimol/B1: 2.39199  Sterimol/B2: 2.60186  Sterimol/B3: 3.59064
  Sterimol/B4: 5.79566  Sterimol/L: 12.8228 
 
 Surface and Volume Properties
  Accessible surface: 397.149  Positive charged surface: 143.654  Negative charged surface: 253.495  Volume: 187.5
  Hydrophobic surface: 263.166  Hydrophilic surface: 133.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01277904
ENAMINE-ZINC02654623