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PUBCHEM-ZINC05117582

 MMsINC code: MMs03205155
Type: Neutral
Formula: C11H14N3O7P
SMILES:   P(OC1CC(OC1CO)N1C=Cc2n(ccn2)C1=O)(O)(O)=O
InChI:   InChI=1/C11H14N3O7P/c15-6-8-7(21-22(17,18)19)5-10(20-8)14-3-1-9-12-2-4-13(9)11(14)16/h1-4,7-8,10,15H,5-6H2,(H2,17,18,19)/t7-,8+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=8.39076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.221 g/mol  logS: 0.01108  SlogP: -1.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088717  Sterimol/B1: 2.58376  Sterimol/B2: 2.70038  Sterimol/B3: 4.74189
  Sterimol/B4: 7.54213  Sterimol/L: 15.3963 
 
 Surface and Volume Properties
  Accessible surface: 517.053  Positive charged surface: 324.082  Negative charged surface: 192.971  Volume: 259
  Hydrophobic surface: 251.136  Hydrophilic surface: 265.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03205156
PUBCHEM-ZINC05117582