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PUBCHEM-ZINC05647667

 MMsINC code: MMs03334478
Type: Neutral
Formula: C9H11N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NN=NC(=O)c2nc1
InChI:   InChI=1/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-2-10-4-7(14)11-13-12-8(4)18/h2-3,5-6,9,15-17H,1H2,(H,11,12,18)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.217 g/mol  logS: -0.18782  SlogP: -1.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928505  Sterimol/B1: 2.26779  Sterimol/B2: 3.06084  Sterimol/B3: 3.61157
  Sterimol/B4: 5.55804  Sterimol/L: 12.6363 
 
 Surface and Volume Properties
  Accessible surface: 420.878  Positive charged surface: 255.341  Negative charged surface: 165.537  Volume: 210.25
  Hydrophobic surface: 163.587  Hydrophilic surface: 257.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03334479
PUBCHEM-ZINC05647667