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PUBCHEM-ZINC04879196

 MMsINC code: MMs03181356
Type: Neutral
Formula: C12H13N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1cc(c2c1NC=NC2=O)C(=O)N
InChI:   InChI=1/C12H13N4O6/c13-9(20)4-1-16(10-6(4)11(21)15-3-14-10)12-8(19)7(18)5(2-17)22-12/h1,3,5,7-8,12,17-18H,2H2,(H2,13,20)(H,14,15,21)/q-1/t5-,7+,8-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=40.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.258 g/mol  logS: -0.62445  SlogP: -1.6738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648762  Sterimol/B1: 2.91496  Sterimol/B2: 3.54216  Sterimol/B3: 4.07814
  Sterimol/B4: 6.84566  Sterimol/L: 12.456 
 
 Surface and Volume Properties
  Accessible surface: 475.649  Positive charged surface: 293.237  Negative charged surface: 182.412  Volume: 251.125
  Hydrophobic surface: 153.744  Hydrophilic surface: 321.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.