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PUBCHEM-ZINC05495339

 MMsINC code: MMs03286298
Type: Ionized
Formula: C12H14N3O5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1c2ncccc2nc1
InChI:   InChI=1/C12H14N3O5/c16-4-7-8(17)9(18)10(19)12(20-7)15-5-14-6-2-1-3-13-11(6)15/h1-3,5,7-10,12,16-18H,4H2/q-1/t7-,8+,9+,10+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.26 g/mol  logS: -1.11108  SlogP: -1.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113644  Sterimol/B1: 3.07725  Sterimol/B2: 3.83462  Sterimol/B3: 4.51198
  Sterimol/B4: 5.00809  Sterimol/L: 12.2713 
 
 Surface and Volume Properties
  Accessible surface: 431.242  Positive charged surface: 275.704  Negative charged surface: 155.538  Volume: 237.5
  Hydrophobic surface: 274.943  Hydrophilic surface: 156.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03286297
PUBCHEM-ZINC05495339