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NCID-ZINC01604387

 MMsINC code: MMs02256883
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1ccc(cc1)\C=C\C=C\C(=O)NC(N)=N
InChI:   InChI=1/C12H12ClN3O/c13-10-7-5-9(6-8-10)3-1-2-4-11(17)16-12(14)15/h1-8H,(H4,14,15,16,17)/b3-1+,4-2+

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Potential Energy
Epot(MMFF94)=3.09091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -4.43912  SlogP: 1.91907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000198978  Sterimol/B1: 2.10194  Sterimol/B2: 2.17322  Sterimol/B3: 3.70966
  Sterimol/B4: 4.12426  Sterimol/L: 17.6036 
 
 Surface and Volume Properties
  Accessible surface: 487.846  Positive charged surface: 237.663  Negative charged surface: 250.183  Volume: 231.375
  Hydrophobic surface: 314.441  Hydrophilic surface: 173.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02256884
NCID-ZINC01604387