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VITASM-ZINC04178375

 MMsINC code: MMs03952268
Type: Neutral
Formula: C13H8ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N)=C(C=N2)C#N
InChI:   InChI=1/C13H8ClN5/c14-10-3-1-8(2-4-10)11-7-18-19-12(16)9(5-15)6-17-13(11)19/h1-4,6-7H,16H2

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Potential Energy
Epot(MMFF94)=85.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.695 g/mol  logS: -4.19819  SlogP: 2.57028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393399  Sterimol/B1: 2.17786  Sterimol/B2: 3.4162  Sterimol/B3: 3.56755
  Sterimol/B4: 5.30996  Sterimol/L: 15.6757 
 
 Surface and Volume Properties
  Accessible surface: 470.102  Positive charged surface: 248.677  Negative charged surface: 221.425  Volume: 235.5
  Hydrophobic surface: 298.969  Hydrophilic surface: 171.133
 
 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.