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PUBCHEM-ZINC06581498

 MMsINC code: MMs03807645
Type: Neutral
Formula: C15H16N3O6P
SMILES:   P(Oc1ccccc1)(OCC1OC(N2C=CC(=NC2=O)N)C=C1)(O)=O
InChI:   InChI=1/C15H16N3O6P/c16-13-8-9-18(15(19)17-13)14-7-6-12(23-14)10-22-25(20,21)24-11-4-2-1-3-5-11/h1-9,12,14H,10H2,(H,20,21)(H2,16,17,19)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=6.30059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.282 g/mol  logS: -2.81815  SlogP: 0.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374475  Sterimol/B1: 3.09338  Sterimol/B2: 3.44747  Sterimol/B3: 3.57284
  Sterimol/B4: 6.75178  Sterimol/L: 17.5885 
 
 Surface and Volume Properties
  Accessible surface: 601.104  Positive charged surface: 345.479  Negative charged surface: 255.625  Volume: 307.125
  Hydrophobic surface: 353.64  Hydrophilic surface: 247.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.