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PUBCHEM-ZINC01633687

 MMsINC code: MMs02817101
Type: Neutral
Formula: C16H20N5O4P
SMILES:   P(O)(O)(=O)C(CC(Cn1c2ncnc(N)c2nc1)CO)c1ccccc1
InChI:   InChI=1/C16H20N5O4P/c17-15-14-16(19-9-18-15)21(10-20-14)7-11(8-22)6-13(26(23,24)25)12-4-2-1-3-5-12/h1-5,9-11,13,22H,6-8H2,(H2,17,18,19)(H2,23,24,25)/t11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.341 g/mol  logS: -2.57203  SlogP: 0.6178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175836  Sterimol/B1: 2.42906  Sterimol/B2: 3.4967  Sterimol/B3: 5.27098
  Sterimol/B4: 8.28427  Sterimol/L: 15.2295 
 
 Surface and Volume Properties
  Accessible surface: 567.91  Positive charged surface: 392.393  Negative charged surface: 175.517  Volume: 328.625
  Hydrophobic surface: 259.773  Hydrophilic surface: 308.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.