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CHEMDIV-ZINC06821678

 MMsINC code: MMs01044112
Type: Neutral
Formula: C14H15N3O2
SMILES:   o1c(nnc1C(=O)NC1CCCC1)-c1ccccc1
InChI:   InChI=1/C14H15N3O2/c18-12(15-11-8-4-5-9-11)14-17-16-13(19-14)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -4.28578  SlogP: 2.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262987  Sterimol/B1: 3.1806  Sterimol/B2: 3.53259  Sterimol/B3: 3.536
  Sterimol/B4: 3.96935  Sterimol/L: 17.2034 
 
 Surface and Volume Properties
  Accessible surface: 507.353  Positive charged surface: 306.313  Negative charged surface: 201.04  Volume: 245.25
  Hydrophobic surface: 388.015  Hydrophilic surface: 119.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.