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MAYBRIDGE-ZINC00142914

 MMsINC code: MMs02139949
Type: Neutral
Formula: C10H7ClN4
SMILES:   Clc1ccccc1-n1nc(N)c(c1)C#N
InChI:   InChI=1/C10H7ClN4/c11-8-3-1-2-4-9(8)15-6-7(5-12)10(13)14-15/h1-4,6H,(H2,13,14)

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Potential Energy
Epot(MMFF94)=37.9971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.647 g/mol  logS: -2.65615  SlogP: 1.97958  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.58276e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09917  Sterimol/B3: 3.09032
  Sterimol/B4: 5.89207  Sterimol/L: 12.8119 
 
 Surface and Volume Properties
  Accessible surface: 403.184  Positive charged surface: 187.442  Negative charged surface: 215.742  Volume: 193.125
  Hydrophobic surface: 229.088  Hydrophilic surface: 174.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.