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PUBCHEM-ZINC05011204

 MMsINC code: MMs03189126
Type: Ionized
Formula: C11H12N5O5-
SMILES:   O1C(COC=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H12N5O5/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(19)7(18)5(21-11)1-20-4-17/h2-5,7-8,11,18H,1H2,(H2,12,13,14)/q-1/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.247 g/mol  logS: -1.54119  SlogP: -1.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641103  Sterimol/B1: 2.39606  Sterimol/B2: 2.78524  Sterimol/B3: 4.74538
  Sterimol/B4: 6.32837  Sterimol/L: 14.5436 
 
 Surface and Volume Properties
  Accessible surface: 485.07  Positive charged surface: 331.222  Negative charged surface: 153.848  Volume: 239.75
  Hydrophobic surface: 168.695  Hydrophilic surface: 316.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03189125
PUBCHEM-ZINC05011204