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AURORAFEINCHEMIE-ZINC06666424

 MMsINC code: MMs00478795
Type: Neutral
Formula: C17H13ClN4
SMILES:   Clc1nnc(-c2ccccc2)c(N\N=C\c2ccccc2)c1
InChI:   InChI=1/C17H13ClN4/c18-16-11-15(20-19-12-13-7-3-1-4-8-13)17(22-21-16)14-9-5-2-6-10-14/h1-12H,(H,20,21)/b19-12+

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Potential Energy
Epot(MMFF94)=105.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.772 g/mol  logS: -5.18232  SlogP: 4.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248599  Sterimol/B1: 2.79921  Sterimol/B2: 3.23845  Sterimol/B3: 4.41233
  Sterimol/B4: 7.86761  Sterimol/L: 15.7977 
 
 Surface and Volume Properties
  Accessible surface: 563.143  Positive charged surface: 253.737  Negative charged surface: 305.864  Volume: 288.25
  Hydrophobic surface: 484.214  Hydrophilic surface: 78.929
 
 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.