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ENAMINE-ZINC03267952

 MMsINC code: MMs01340631
Type: Neutral
Formula: C12H15N3
SMILES:   [nH]1nc(N)cc1-c1ccc(cc1)CCC
InChI:   InChI=1/C12H15N3/c1-2-3-9-4-6-10(7-5-9)11-8-12(13)15-14-11/h4-8H,2-3H2,1H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -3.7526  SlogP: 2.61137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275166  Sterimol/B1: 2.46174  Sterimol/B2: 3.24202  Sterimol/B3: 3.27255
  Sterimol/B4: 4.17358  Sterimol/L: 15.3628 
 
 Surface and Volume Properties
  Accessible surface: 442.048  Positive charged surface: 282.236  Negative charged surface: 159.812  Volume: 212
  Hydrophobic surface: 275.744  Hydrophilic surface: 166.304
 
 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.