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PUBCHEM-ZINC05495352

 MMsINC code: MMs03286315
Type: Ionized
Formula: C11H12N3O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1)ccnc2
InChI:   InChI=1/C11H12N3O4/c15-4-8-9(16)10(17)11(18-8)14-5-13-6-1-2-12-3-7(6)14/h1-3,5,8-11,15-16H,4H2/q-1/t8-,9+,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.234 g/mol  logS: -0.07656  SlogP: -0.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116334  Sterimol/B1: 2.98708  Sterimol/B2: 3.14302  Sterimol/B3: 3.59044
  Sterimol/B4: 4.9686  Sterimol/L: 13.3989 
 
 Surface and Volume Properties
  Accessible surface: 422.159  Positive charged surface: 286.66  Negative charged surface: 135.499  Volume: 217.25
  Hydrophobic surface: 256.067  Hydrophilic surface: 166.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03286314
PUBCHEM-ZINC05495352