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PUBCHEM-ZINC05633129

 MMsINC code: MMs03330367
Type: Neutral
Formula: C14H15N3O3
SMILES:   O1CCN(CC1)C1=NC(=O)/C(/N1)=C\c1ccc(O)cc1
InChI:   InChI=1/C14H15N3O3/c18-11-3-1-10(2-4-11)9-12-13(19)16-14(15-12)17-5-7-20-8-6-17/h1-4,9,18H,5-8H2,(H,15,16,19)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.39806  SlogP: 0.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355654  Sterimol/B1: 2.64382  Sterimol/B2: 3.09854  Sterimol/B3: 3.94331
  Sterimol/B4: 4.41835  Sterimol/L: 15.9987 
 
 Surface and Volume Properties
  Accessible surface: 494.882  Positive charged surface: 354.202  Negative charged surface: 140.68  Volume: 251.625
  Hydrophobic surface: 343.176  Hydrophilic surface: 151.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.