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PUBCHEM-ZINC06580203

 MMsINC code: MMs03806919
Type: Neutral
Formula: C17H21N3O4
SMILES:   O1C(CCC1N1C=C(COCc2ccccc2)C(=NC1=O)N)CO
InChI:   InChI=1/C17H21N3O4/c18-16-13(11-23-10-12-4-2-1-3-5-12)8-20(17(22)19-16)15-7-6-14(9-21)24-15/h1-5,8,14-15,21H,6-7,9-11H2,(H2,18,19,22)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=48.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.80116  SlogP: 1.6437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908745  Sterimol/B1: 2.48584  Sterimol/B2: 3.71564  Sterimol/B3: 4.04025
  Sterimol/B4: 9.45285  Sterimol/L: 15.3866 
 
 Surface and Volume Properties
  Accessible surface: 605.147  Positive charged surface: 409.029  Negative charged surface: 196.118  Volume: 312.625
  Hydrophobic surface: 419.519  Hydrophilic surface: 185.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.