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CHEMDIV-ZINC00208001

 MMsINC code: MMs00839921
Type: Neutral
Formula: C10H7Cl2N3O
SMILES:   Clc1c(NC(=O)c2n[nH]cc2)cccc1Cl
InChI:   InChI=1/C10H7Cl2N3O/c11-6-2-1-3-7(9(6)12)14-10(16)8-4-5-13-15-8/h1-5H,(H,13,15)(H,14,16)

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Potential Energy
Epot(MMFF94)=62.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.092 g/mol  logS: -3.41241  SlogP: 2.9688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102743  Sterimol/B1: 2.11346  Sterimol/B2: 2.50712  Sterimol/B3: 2.73116
  Sterimol/B4: 6.31196  Sterimol/L: 13.9527 
 
 Surface and Volume Properties
  Accessible surface: 427.86  Positive charged surface: 175.93  Negative charged surface: 251.93  Volume: 206.25
  Hydrophobic surface: 300.322  Hydrophilic surface: 127.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.