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OAKWOOD-ZINC04243220

 MMsINC code: MMs02548725
Type: Neutral
Formula: C13H17N3
SMILES:   [nH]1nc(cc1N)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C13H17N3/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(14)16-15-12/h3-6,8-9H,7H2,1-2H3,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -4.26782  SlogP: 2.85737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383591  Sterimol/B1: 2.18983  Sterimol/B2: 2.42101  Sterimol/B3: 3.97653
  Sterimol/B4: 5.38089  Sterimol/L: 15.3548 
 
 Surface and Volume Properties
  Accessible surface: 456.817  Positive charged surface: 294.488  Negative charged surface: 162.329  Volume: 229.25
  Hydrophobic surface: 289.701  Hydrophilic surface: 167.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.