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PUBCHEM-ZINC06186885

 MMsINC code: MMs03587967
Type: Neutral
Formula: C13H13N3
SMILES:   [nH]1c2c(nc1/C(=C\C(C)C)/C#N)cccc2
InChI:   InChI=1/C13H13N3/c1-9(2)7-10(8-14)13-15-11-5-3-4-6-12(11)16-13/h3-7,9H,1-2H3,(H,15,16)/b10-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.268 g/mol  logS: -3.85399  SlogP: 3.12588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147299  Sterimol/B1: 2.44506  Sterimol/B2: 2.99518  Sterimol/B3: 4.35802
  Sterimol/B4: 7.49761  Sterimol/L: 12.3274 
 
 Surface and Volume Properties
  Accessible surface: 453.134  Positive charged surface: 265.019  Negative charged surface: 188.115  Volume: 220.5
  Hydrophobic surface: 297.036  Hydrophilic surface: 156.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.