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PUBCHEM-ZINC04227998

 MMsINC code: MMs03103945
Type: Neutral
Formula: C8H7N3
SMILES:   n1cc(-n2ccnc2)ccc1
InChI:   InChI=1/C8H7N3/c1-2-8(6-9-3-1)11-5-4-10-7-11/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.165 g/mol  logS: -0.44883  SlogP: 1.2673  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.39079e-06  Sterimol/B1: 2.09851  Sterimol/B2: 2.10036  Sterimol/B3: 3.05699
  Sterimol/B4: 4.43164  Sterimol/L: 11.2227 
 
 Surface and Volume Properties
  Accessible surface: 319.399  Positive charged surface: 221.356  Negative charged surface: 98.0431  Volume: 144.25
  Hydrophobic surface: 264.542  Hydrophilic surface: 54.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.