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ENAMINE-ZINC00142734

 MMsINC code: MMs01225396
Type: Neutral
Formula: C15H11N6+
SMILES:   [nH+]1c(Nc2ccccc2)c(C#N)c(CC#N)c(C#N)c1N
InChI:   InChI=1/C15H10N6/c16-7-6-11-12(8-17)14(19)21-15(13(11)9-18)20-10-4-2-1-3-5-10/h1-5H,6H2,(H3,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.295 g/mol  logS: -3.18033  SlogP: 1.63592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633529  Sterimol/B1: 2.86503  Sterimol/B2: 3.76014  Sterimol/B3: 4.5657
  Sterimol/B4: 5.933  Sterimol/L: 14.534 
 
 Surface and Volume Properties
  Accessible surface: 510.48  Positive charged surface: 272.008  Negative charged surface: 238.472  Volume: 264.875
  Hydrophobic surface: 230.319  Hydrophilic surface: 280.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01225397
ENAMINE-ZINC00142734