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NCID-ZINC05063970

 MMsINC code: MMs02435465
Type: Neutral
Formula: C10H8N4
SMILES:   n1nccc(N=Nc2ccccc2)c1
InChI:   InChI=1/C10H8N4/c1-2-4-9(5-3-1)13-14-10-6-7-11-12-8-10/h1-8H/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.202 g/mol  logS: -2.01236  SlogP: 2.892  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.15091e-07  Sterimol/B1: 2.09887  Sterimol/B2: 2.09969  Sterimol/B3: 3.52262
  Sterimol/B4: 4.19109  Sterimol/L: 13.3628 
 
 Surface and Volume Properties
  Accessible surface: 390.328  Positive charged surface: 220.118  Negative charged surface: 170.21  Volume: 177.875
  Hydrophobic surface: 345.615  Hydrophilic surface: 44.713
 
 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.