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ASINEX-ZINC04838314

 MMsINC code: MMs00376659
Type: Neutral
Formula: C12H17N3O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1NNC(=O)c1cccnc1
InChI:   InChI=1/C12H17N3O6/c16-5-7-8(17)9(18)10(19)12(21-7)15-14-11(20)6-2-1-3-13-4-6/h1-4,7-10,12,15-19H,5H2,(H,14,20)/t7-,8+,9+,10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: 0.66779  SlogP: -2.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896822  Sterimol/B1: 2.98368  Sterimol/B2: 4.02845  Sterimol/B3: 4.73736
  Sterimol/B4: 5.65392  Sterimol/L: 15.0031 
 
 Surface and Volume Properties
  Accessible surface: 513.044  Positive charged surface: 370.919  Negative charged surface: 142.125  Volume: 255.875
  Hydrophobic surface: 270.996  Hydrophilic surface: 242.048
 
 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: no related molecules available.