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PUBCHEM-ZINC05282675

 MMsINC code: MMs03231266
Type: Neutral
Formula: C11H11N3
SMILES:   n1nn(c2c1cccc2)\C=C\C=C\C
InChI:   InChI=1/C11H11N3/c1-2-3-6-9-14-11-8-5-4-7-10(11)12-13-14/h2-9H,1H3/b3-2+,9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.23 g/mol  logS: -2.46332  SlogP: 2.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00465215  Sterimol/B1: 2.37479  Sterimol/B2: 2.37532  Sterimol/B3: 3.55746
  Sterimol/B4: 4.44967  Sterimol/L: 14.9683 
 
 Surface and Volume Properties
  Accessible surface: 412.82  Positive charged surface: 202.456  Negative charged surface: 210.365  Volume: 192.75
  Hydrophobic surface: 339.2  Hydrophilic surface: 73.62
 
 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.