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PUBCHEM-ZINC05283314

 MMsINC code: MMs03231686
Type: Neutral
Formula: C10H11N3
SMILES:   n1nn(c2c1cccc2)C=C(C)C
InChI:   InChI=1/C10H11N3/c1-8(2)7-13-10-6-4-3-5-9(10)11-12-13/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -1.34755  SlogP: 2.312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017437  Sterimol/B1: 2.1376  Sterimol/B2: 2.59357  Sterimol/B3: 2.81584
  Sterimol/B4: 5.06426  Sterimol/L: 12.483 
 
 Surface and Volume Properties
  Accessible surface: 377.003  Positive charged surface: 199.55  Negative charged surface: 177.453  Volume: 177.625
  Hydrophobic surface: 329.122  Hydrophilic surface: 47.881
 
 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.