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ASINEX-ZINC04534104

 MMsINC code: MMs00348730
Type: Neutral
Formula: C9H13N3O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(N)C(=O)NC1=O
InChI:   InChI=1/C9H13N3O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2,10H2,(H,11,16,17)/t4-,5+,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.218 g/mol  logS: 0.37144  SlogP: -3.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255261  Sterimol/B1: 3.76952  Sterimol/B2: 3.84079  Sterimol/B3: 4.08592
  Sterimol/B4: 4.47235  Sterimol/L: 11.4651 
 
 Surface and Volume Properties
  Accessible surface: 416.828  Positive charged surface: 284.559  Negative charged surface: 132.269  Volume: 207.5
  Hydrophobic surface: 97.3381  Hydrophilic surface: 319.4899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.