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PUBCHEM-ZINC01358446

 MMsINC code: MMs02799306
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C(Nc1ncc(NC(=O)C(C)(C)C)cc1)C1CC1
InChI:   InChI=1/C14H19N3O2/c1-14(2,3)13(19)16-10-6-7-11(15-8-10)17-12(18)9-4-5-9/h6-9H,4-5H2,1-3H3,(H,16,19)(H,15,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.76371  SlogP: 2.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389947  Sterimol/B1: 2.52106  Sterimol/B2: 3.20508  Sterimol/B3: 4.22065
  Sterimol/B4: 4.59461  Sterimol/L: 16.8063 
 
 Surface and Volume Properties
  Accessible surface: 522.824  Positive charged surface: 353.726  Negative charged surface: 169.098  Volume: 261.75
  Hydrophobic surface: 342.212  Hydrophilic surface: 180.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.