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ASINEX-ZINC03882918

 MMsINC code: MMs00291775
Type: Neutral
Formula: C11H11N3O3
SMILES:   o1nc(nc1CCCC(O)=O)-c1cccnc1
InChI:   InChI=1/C11H11N3O3/c15-10(16)5-1-4-9-13-11(14-17-9)8-3-2-6-12-7-8/h2-3,6-7H,1,4-5H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -2.04015  SlogP: 1.53887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471314  Sterimol/B1: 2.86705  Sterimol/B2: 3.62077  Sterimol/B3: 3.7041
  Sterimol/B4: 3.98149  Sterimol/L: 15.9389 
 
 Surface and Volume Properties
  Accessible surface: 455.635  Positive charged surface: 299.847  Negative charged surface: 155.788  Volume: 210
  Hydrophobic surface: 292.999  Hydrophilic surface: 162.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00291776
ASINEX-ZINC03882918