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NCID-ZINC00398401

 MMsINC code: MMs02215819
Type: Neutral
Formula: C13H11ClN2O3
SMILES:   Clc1cc(NC(Oc2ncccc2)=O)c(OC)cc1
InChI:   InChI=1/C13H11ClN2O3/c1-18-11-6-5-9(14)8-10(11)16-13(17)19-12-4-2-3-7-15-12/h2-8H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=77.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.695 g/mol  logS: -3.23391  SlogP: 3.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160504  Sterimol/B1: 2.41933  Sterimol/B2: 2.5713  Sterimol/B3: 2.92102
  Sterimol/B4: 8.25362  Sterimol/L: 14.4781 
 
 Surface and Volume Properties
  Accessible surface: 497.296  Positive charged surface: 301.333  Negative charged surface: 195.964  Volume: 242.25
  Hydrophobic surface: 427.277  Hydrophilic surface: 70.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.