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ENAMINE-ZINC06024712

 MMsINC code: MMs01649922
Type: Neutral
Formula: C14H11ClN3+
SMILES:   ClC=1n2c([nH+]c3c2cccc3)C(C#N)=C(C=1)CC
InChI:   InChI=1/C14H10ClN3/c1-2-9-7-13(15)18-12-6-4-3-5-11(12)17-14(18)10(9)8-16/h3-7H,2H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=31.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.716 g/mol  logS: -4.75943  SlogP: 3.19338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289739  Sterimol/B1: 2.25184  Sterimol/B2: 3.56099  Sterimol/B3: 5.1121
  Sterimol/B4: 5.645  Sterimol/L: 14.0563 
 
 Surface and Volume Properties
  Accessible surface: 458.577  Positive charged surface: 238.765  Negative charged surface: 219.812  Volume: 239.5
  Hydrophobic surface: 319.904  Hydrophilic surface: 138.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01649923
ENAMINE-ZINC06024712