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NCID-ZINC01608349

 MMsINC code: MMs02259826
Type: Neutral
Formula: C11H18N3O9P
SMILES:   P(OCC1OC(C(O)C1O)c1[nH]nc(C(=O)N)c1O)(OC)(OC)=O
InChI:   InChI=1/C11H18N3O9P/c1-20-24(19,21-2)22-3-4-7(15)9(17)10(23-4)5-8(16)6(11(12)18)14-13-5/h4,7,9-10,15-17H,3H2,1-2H3,(H2,12,18)(H,13,14)/t4-,7-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.251 g/mol  logS: -0.15229  SlogP: -2.1813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687234  Sterimol/B1: 2.23896  Sterimol/B2: 4.88465  Sterimol/B3: 4.91615
  Sterimol/B4: 6.08105  Sterimol/L: 16.898 
 
 Surface and Volume Properties
  Accessible surface: 593.196  Positive charged surface: 429.965  Negative charged surface: 163.232  Volume: 291.25
  Hydrophobic surface: 241.922  Hydrophilic surface: 351.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  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: no related molecules available.