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PUBCHEM-ZINC00729893

 MMsINC code: MMs02733813
Type: Neutral
Formula: C17H12Cl2N4O
SMILES:   Clc1cc(Cl)ccc1C(=O)N\N=C\c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C17H12Cl2N4O/c18-13-6-7-14(15(19)8-13)17(24)23-21-10-12-9-20-22-16(12)11-4-2-1-3-5-11/h1-10H,(H,20,22)(H,23,24)/b21-10+

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Potential Energy
Epot(MMFF94)=107.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.216 g/mol  logS: -5.83795  SlogP: 4.1474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255775  Sterimol/B1: 2.4853  Sterimol/B2: 2.95272  Sterimol/B3: 3.07984
  Sterimol/B4: 8.74967  Sterimol/L: 16.6637 
 
 Surface and Volume Properties
  Accessible surface: 563.595  Positive charged surface: 265.761  Negative charged surface: 297.834  Volume: 311.25
  Hydrophobic surface: 428.544  Hydrophilic surface: 135.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.