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PUBCHEM-ZINC05283307

 MMsINC code: MMs03231679
Type: Neutral
Formula: C11H13N3
SMILES:   n1nn(c2c1cccc2)CC=C(C)C
InChI:   InChI=1/C11H13N3/c1-9(2)7-8-14-11-6-4-3-5-10(11)12-13-14/h3-7H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -2.2077  SlogP: 2.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102474  Sterimol/B1: 2.70548  Sterimol/B2: 3.18473  Sterimol/B3: 4.27328
  Sterimol/B4: 4.43261  Sterimol/L: 12.9287 
 
 Surface and Volume Properties
  Accessible surface: 405.838  Positive charged surface: 229.069  Negative charged surface: 176.77  Volume: 196.625
  Hydrophobic surface: 328.051  Hydrophilic surface: 77.787
 
 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.