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PUBCHEM-ZINC06581502

 MMsINC code: MMs03807648
Type: Neutral
Formula: C16H18N3O6P
SMILES:   P1(OCC2CC(OC2CO1)N1C=CC(=NC1=O)N)(Oc1ccccc1)=O
InChI:   InChI=1/C16H18N3O6P/c17-14-6-7-19(16(20)18-14)15-8-11-9-22-26(21,23-10-13(11)24-15)25-12-4-2-1-3-5-12/h1-7,11,13,15H,8-10H2,(H2,17,18,20)/t11-,13+,15+,26-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.309 g/mol  logS: -3.08445  SlogP: 1.1878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653366  Sterimol/B1: 2.36636  Sterimol/B2: 3.68998  Sterimol/B3: 4.39617
  Sterimol/B4: 5.4899  Sterimol/L: 18.5888 
 
 Surface and Volume Properties
  Accessible surface: 590.929  Positive charged surface: 368.252  Negative charged surface: 222.677  Volume: 317.75
  Hydrophobic surface: 405.722  Hydrophilic surface: 185.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.