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ENAMINE-ZINC00350319

 MMsINC code: MMs01228654
Type: Neutral
Formula: C14H10N4
SMILES:   n1nc(nnc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C14H10N4/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.262 g/mol  logS: -5.1736  SlogP: 2.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.73267e-07  Sterimol/B1: 2.09755  Sterimol/B2: 2.10246  Sterimol/B3: 3.62761
  Sterimol/B4: 3.62819  Sterimol/L: 16.252 
 
 Surface and Volume Properties
  Accessible surface: 457.06  Positive charged surface: 207.737  Negative charged surface: 238.252  Volume: 230.375
  Hydrophobic surface: 382.994  Hydrophilic surface: 74.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.