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CHEMDIV-ZINC00050975

 MMsINC code: MMs00829995
Type: Neutral
Formula: C13H15N3
SMILES:   n12c(nnc1C)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C13H15N3/c1-9-14-15-12-11-7-5-4-6-10(11)8-13(2,3)16(9)12/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -3.39363  SlogP: 2.85619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109623  Sterimol/B1: 3.13637  Sterimol/B2: 3.42784  Sterimol/B3: 3.64761
  Sterimol/B4: 5.0931  Sterimol/L: 11.9595 
 
 Surface and Volume Properties
  Accessible surface: 404.909  Positive charged surface: 235.18  Negative charged surface: 169.728  Volume: 216.875
  Hydrophobic surface: 330.346  Hydrophilic surface: 74.563
 
 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.