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PUBCHEM-ZINC02875523

 MMsINC code: MMs02950324
Type: Neutral
Formula: C16H17N3O2
SMILES:   O1CCCC1CNC(=O)c1cnc(nc1)-c1ccccc1
InChI:   InChI=1/C16H17N3O2/c20-16(19-11-14-7-4-8-21-14)13-9-17-15(18-10-13)12-5-2-1-3-6-12/h1-3,5-6,9-10,14H,4,7-8,11H2,(H,19,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.81455  SlogP: 2.0524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141177  Sterimol/B1: 3.001  Sterimol/B2: 3.13934  Sterimol/B3: 3.45288
  Sterimol/B4: 5.5245  Sterimol/L: 18.2776 
 
 Surface and Volume Properties
  Accessible surface: 544.985  Positive charged surface: 381.31  Negative charged surface: 158.139  Volume: 276.875
  Hydrophobic surface: 471.284  Hydrophilic surface: 73.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.