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ENAMINE-ZINC01465998

MMsINC code: MMs01241303

Type: Neutral
Formula: C15H10N4
SMILES:   N(N=C(C#N)C#N)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C15H10N4/c16-10-15(11-17)19-18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,18H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.273 g/mol  logS: -4.71893  SlogP: 3.16867  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.7544e-07  Sterimol/B1: 2.09923  Sterimol/B2: 2.10087  Sterimol/B3: 4.17386
  Sterimol/B4: 4.26225  Sterimol/L: 16.4291 
 
 Surface and Volume Properties
  Accessible surface: 491.384  Positive charged surface: 216.957  Negative charged surface: 263.355  Volume: 244.625
  Hydrophobic surface: 312.24  Hydrophilic surface: 179.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.