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PUBCHEM-ZINC05284375

 MMsINC code: MMs03232403
Type: Neutral
Formula: C11H13N3
SMILES:   n1nn(c2c1cccc2)C(C=C)(C)C
InChI:   InChI=1/C11H13N3/c1-4-11(2,3)14-10-8-6-5-7-9(10)12-13-14/h4-8H,1H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -2.20132  SlogP: 2.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172277  Sterimol/B1: 3.15048  Sterimol/B2: 3.68415  Sterimol/B3: 4.0395
  Sterimol/B4: 4.85346  Sterimol/L: 11.3646 
 
 Surface and Volume Properties
  Accessible surface: 389.943  Positive charged surface: 202.952  Negative charged surface: 186.991  Volume: 192.125
  Hydrophobic surface: 261.551  Hydrophilic surface: 128.392
 
 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.