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ASINEX-ZINC04944074

 MMsINC code: MMs00408654
Type: Neutral
Formula: C11H13N3O3
SMILES:   o1nc(C(O)=O)c(Cc2c(n[nH]c2C)C)c1C
InChI:   InChI=1/C11H13N3O3/c1-5-8(6(2)13-12-5)4-9-7(3)17-14-10(9)11(15)16/h4H2,1-3H3,(H,12,13)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -1.33269  SlogP: 1.61193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124171  Sterimol/B1: 2.95107  Sterimol/B2: 3.20197  Sterimol/B3: 4.30207
  Sterimol/B4: 5.41836  Sterimol/L: 11.4912 
 
 Surface and Volume Properties
  Accessible surface: 400.991  Positive charged surface: 231.776  Negative charged surface: 169.214  Volume: 212.125
  Hydrophobic surface: 220.722  Hydrophilic surface: 180.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00408655
ASINEX-ZINC04944074