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OTAVA-ZINC00940565

 MMsINC code: MMs02556701
Type: Ionized
Formula: C21H13ClN3O2-
SMILES:   Clc1ccc(cc1)-c1nc(Nc2cc(ccc2)C(=O)[O-])c2c(n1)cccc2
InChI:   InChI=1/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.807 g/mol  logS: -7.7158  SlogP: 4.0573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361255  Sterimol/B1: 2.44992  Sterimol/B2: 3.27711  Sterimol/B3: 3.41491
  Sterimol/B4: 12.0462  Sterimol/L: 15.9156 
 
 Surface and Volume Properties
  Accessible surface: 612.674  Positive charged surface: 264.498  Negative charged surface: 336.957  Volume: 340.875
  Hydrophobic surface: 484.642  Hydrophilic surface: 128.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02556700
OTAVA-ZINC00940565