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MAYBRIDGE-ZINC00077738

 MMsINC code: MMs02128340
Type: Neutral
Formula: C13H8ClN3O
SMILES:   Clc1ccccc1-c1noc(c1)-c1cncnc1
InChI:   InChI=1/C13H8ClN3O/c14-11-4-2-1-3-10(11)12-5-13(18-17-12)9-6-15-8-16-7-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.68 g/mol  logS: -4.45874  SlogP: 3.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.0084e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10373  Sterimol/B3: 2.52758
  Sterimol/B4: 6.40435  Sterimol/L: 15.3683 
 
 Surface and Volume Properties
  Accessible surface: 445.648  Positive charged surface: 246.41  Negative charged surface: 199.238  Volume: 228.375
  Hydrophobic surface: 361.493  Hydrophilic surface: 84.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.