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ASINEX-ZINC04067328

 MMsINC code: MMs00301666
Type: Neutral
Formula: C15H12ClN5O
SMILES:   Clc1cc(\C=C(\C#N)/c2n[nH]c(N)c2C#N)c(OCC)cc1
InChI:   InChI=1/C15H12ClN5O/c1-2-22-13-4-3-11(16)6-9(13)5-10(7-17)14-12(8-18)15(19)21-20-14/h3-6H,2H2,1H3,(H3,19,20,21)/b10-5-

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Potential Energy
Epot(MMFF94)=97.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.748 g/mol  logS: -4.10303  SlogP: 2.97987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117249  Sterimol/B1: 2.33942  Sterimol/B2: 4.22276  Sterimol/B3: 4.87176
  Sterimol/B4: 7.46293  Sterimol/L: 14.1231 
 
 Surface and Volume Properties
  Accessible surface: 537.879  Positive charged surface: 292.401  Negative charged surface: 245.478  Volume: 281.25
  Hydrophobic surface: 297.049  Hydrophilic surface: 240.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.