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PUBCHEM-ZINC03833818

 MMsINC code: MMs03077497
Type: Neutral
Formula: C8H13N3O7
SMILES:   O1C2(NC(=O)N(N)C2=O)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4+,5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=96.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.206 g/mol  logS: 0.34231  SlogP: -4.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210304  Sterimol/B1: 3.31898  Sterimol/B2: 3.64214  Sterimol/B3: 3.7733
  Sterimol/B4: 6.50349  Sterimol/L: 10.7899 
 
 Surface and Volume Properties
  Accessible surface: 419.12  Positive charged surface: 280.34  Negative charged surface: 138.781  Volume: 201.375
  Hydrophobic surface: 79.8123  Hydrophilic surface: 339.3077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03077498
PUBCHEM-ZINC03833818