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IFLAB-ZINC04160024

 MMsINC code: MMs02023018
Type: Neutral
Formula: C8H11N3O6
SMILES:   O1CC(O)C(O)C(O)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C8H11N3O6/c12-3-2-17-7(6(15)5(3)14)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.191 g/mol  logS: 0.16168  SlogP: -3.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289081  Sterimol/B1: 2.48097  Sterimol/B2: 3.4131  Sterimol/B3: 4.53942
  Sterimol/B4: 5.39824  Sterimol/L: 11.1855 
 
 Surface and Volume Properties
  Accessible surface: 388.963  Positive charged surface: 268.203  Negative charged surface: 120.76  Volume: 190.125
  Hydrophobic surface: 107.248  Hydrophilic surface: 281.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.