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CHEMBRIDGE-ZINC00611006

 MMsINC code: MMs00633379
Type: Neutral
Formula: C15H16ClN3O2
SMILES:   Clc1cc(NC(=O)NC(C)c2ccncc2)c(OC)cc1
InChI:   InChI=1/C15H16ClN3O2/c1-10(11-5-7-17-8-6-11)18-15(20)19-13-9-12(16)3-4-14(13)21-2/h3-10H,1-2H3,(H2,18,19,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.765 g/mol  logS: -3.04983  SlogP: 3.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604168  Sterimol/B1: 1.969  Sterimol/B2: 5.17104  Sterimol/B3: 5.56866
  Sterimol/B4: 5.57208  Sterimol/L: 15.4364 
 
 Surface and Volume Properties
  Accessible surface: 551.362  Positive charged surface: 358.733  Negative charged surface: 192.629  Volume: 280.5
  Hydrophobic surface: 461.639  Hydrophilic surface: 89.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.