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PUBCHEM-ZINC05117582

 MMsINC code: MMs03205156
Type: Ionized
Formula: C11H12N3O7P-2
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)/p-2/t7-,8+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=23.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.205 g/mol  logS: -0.13196  SlogP: -2.6115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151348  Sterimol/B1: 2.37664  Sterimol/B2: 3.17192  Sterimol/B3: 5.81465
  Sterimol/B4: 5.99377  Sterimol/L: 14.7004 
 
 Surface and Volume Properties
  Accessible surface: 499.079  Positive charged surface: 256.374  Negative charged surface: 242.705  Volume: 254.125
  Hydrophobic surface: 254.49  Hydrophilic surface: 244.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 3  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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Parent related molecule:


MMs03205155
PUBCHEM-ZINC05117582