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PUBCHEM-ZINC02047725

 MMsINC code: MMs02865535
Type: Neutral
Formula: C16H18N3O5P
SMILES:   P(O)(O)(=O)C(NC(OCc1ccccc1)=O)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=17.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.31 g/mol  logS: -3.03982  SlogP: 1.36507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762846  Sterimol/B1: 3.25568  Sterimol/B2: 3.49634  Sterimol/B3: 4.208
  Sterimol/B4: 7.45603  Sterimol/L: 17.536 
 
 Surface and Volume Properties
  Accessible surface: 615.352  Positive charged surface: 339.014  Negative charged surface: 276.338  Volume: 319.25
  Hydrophobic surface: 330.195  Hydrophilic surface: 285.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865536
PUBCHEM-ZINC02047725