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ASINEX-ZINC00028080

 MMsINC code: MMs00059516
Type: Neutral
Formula: C15H13N3
SMILES:   n1c2c(CCC2)c(-c2ccccc2)c(C#N)c1N
InChI:   InChI=1/C15H13N3/c16-9-12-14(10-5-2-1-3-6-10)11-7-4-8-13(11)18-15(12)17/h1-3,5-6H,4,7-8H2,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -3.50978  SlogP: 2.69112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113326  Sterimol/B1: 3.30033  Sterimol/B2: 3.30901  Sterimol/B3: 4.20341
  Sterimol/B4: 6.25673  Sterimol/L: 12.1708 
 
 Surface and Volume Properties
  Accessible surface: 453.892  Positive charged surface: 283.319  Negative charged surface: 169.2  Volume: 235.75
  Hydrophobic surface: 315.85  Hydrophilic surface: 138.042
 
 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


MMs00059517
ASINEX-ZINC00028080