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PUBCHEM-ZINC05996704

 MMsINC code: MMs03480725
Type: Ionized
Formula: C9H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc(nc1)C(OC)=N
InChI:   InChI=1/C9H13N4O5/c1-17-7(10)8-11-3-13(12-8)9-6(16)5(15)4(2-14)18-9/h3-6,9-10,14-15H,2H2,1H3/q-1/b10-7-/t4-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.226 g/mol  logS: 0.07219  SlogP: -1.60493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519308  Sterimol/B1: 2.76043  Sterimol/B2: 3.30043  Sterimol/B3: 4.67168
  Sterimol/B4: 4.69417  Sterimol/L: 14.0614 
 
 Surface and Volume Properties
  Accessible surface: 446.714  Positive charged surface: 309.041  Negative charged surface: 137.673  Volume: 215
  Hydrophobic surface: 240.03  Hydrophilic surface: 206.684
 
 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:


MMs03480724
PUBCHEM-ZINC05996704