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PUBCHEM-ZINC00339583

 MMsINC code: MMs02658891
Type: Neutral
Formula: C11H8N4
SMILES:   n1c2ncncc2n(c1)-c1ccccc1
InChI:   InChI=1/C11H8N4/c1-2-4-9(5-3-1)15-8-14-11-10(15)6-12-7-13-11/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.213 g/mol  logS: -3.18981  SlogP: 1.8155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607233  Sterimol/B1: 2.66008  Sterimol/B2: 2.90661  Sterimol/B3: 3.18536
  Sterimol/B4: 4.8835  Sterimol/L: 12.6001 
 
 Surface and Volume Properties
  Accessible surface: 383.548  Positive charged surface: 237.574  Negative charged surface: 145.974  Volume: 186.875
  Hydrophobic surface: 280.929  Hydrophilic surface: 102.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.