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NCID-ZINC05432461

 MMsINC code: MMs02461372
Type: Neutral
Formula: C15H18N5O8P
SMILES:   P(OCC1OC(n2c3ncnc(NCc4occc4)c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11+,12+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=22.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.31 g/mol  logS: -2.34531  SlogP: -0.9484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574321  Sterimol/B1: 2.96151  Sterimol/B2: 3.70052  Sterimol/B3: 4.06329
  Sterimol/B4: 7.44583  Sterimol/L: 19.4112 
 
 Surface and Volume Properties
  Accessible surface: 675.949  Positive charged surface: 439.979  Negative charged surface: 235.97  Volume: 340.625
  Hydrophobic surface: 330.128  Hydrophilic surface: 345.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02461373
NCID-ZINC05432461