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ASINEX-ZINC00513251

 MMsINC code: MMs00137681
Type: Neutral
Formula: C15H17N3O
SMILES:   o1cccc1CNc1nc2c(n1CCC)cccc2
InChI:   InChI=1/C15H17N3O/c1-2-9-18-14-8-4-3-7-13(14)17-15(18)16-11-12-6-5-10-19-12/h3-8,10H,2,9,11H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -4.14524  SlogP: 4.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564757  Sterimol/B1: 2.06881  Sterimol/B2: 3.2007  Sterimol/B3: 3.36922
  Sterimol/B4: 9.0582  Sterimol/L: 15.0731 
 
 Surface and Volume Properties
  Accessible surface: 515.326  Positive charged surface: 313.182  Negative charged surface: 202.144  Volume: 261.75
  Hydrophobic surface: 439.61  Hydrophilic surface: 75.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.