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PUBCHEM-ZINC05996634

 MMsINC code: MMs03480663
Type: Ionized
Formula: C9H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1N1C=NC(=NC1=O)NC
InChI:   InChI=1/C9H13N4O5/c1-10-8-11-3-13(9(17)12-8)7-6(16)5(15)4(2-14)18-7/h3-7,14-15H,2H2,1H3,(H,10,12,17)/q-1/t4-,5-,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.226 g/mol  logS: -0.19969  SlogP: -2.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541479  Sterimol/B1: 3.00233  Sterimol/B2: 3.22743  Sterimol/B3: 3.92796
  Sterimol/B4: 5.24159  Sterimol/L: 13.4229 
 
 Surface and Volume Properties
  Accessible surface: 430.021  Positive charged surface: 307.566  Negative charged surface: 122.455  Volume: 211.25
  Hydrophobic surface: 208.667  Hydrophilic surface: 221.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs03480662
PUBCHEM-ZINC05996634