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PUBCHEM-ZINC05117707

 MMsINC code: MMs03205274
Type: Ionized
Formula: C11H15N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2NC=NC(O)Cc2nc1
InChI:   InChI=1/C11H15N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-5-1-7(17)12-3-13-10(5)15/h3-4,6-9,11,16-18H,1-2H2,(H,12,13)/q-1/t6-,7+,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.264 g/mol  logS: -0.0386  SlogP: -1.65703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767566  Sterimol/B1: 2.20638  Sterimol/B2: 2.69524  Sterimol/B3: 3.60563
  Sterimol/B4: 6.48423  Sterimol/L: 13.2687 
 
 Surface and Volume Properties
  Accessible surface: 452.745  Positive charged surface: 320.237  Negative charged surface: 132.508  Volume: 236.875
  Hydrophobic surface: 242.252  Hydrophilic surface: 210.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs03205273
PUBCHEM-ZINC05117707