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PUBCHEM-ZINC01000026

 MMsINC code: MMs02753339
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(CC)c1ccccc1NC(=O)c1cn(nc1)CC
InChI:   InChI=1/C14H17N3O2/c1-3-17-10-11(9-15-17)14(18)16-12-7-5-6-8-13(12)19-4-2/h5-10H,3-4H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.38972  SlogP: 2.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275197  Sterimol/B1: 2.44757  Sterimol/B2: 3.70437  Sterimol/B3: 4.42739
  Sterimol/B4: 6.58391  Sterimol/L: 15.2893 
 
 Surface and Volume Properties
  Accessible surface: 526.992  Positive charged surface: 359.385  Negative charged surface: 167.606  Volume: 260.25
  Hydrophobic surface: 408.906  Hydrophilic surface: 118.086
 
 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.