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ASINEX-ZINC03882917

 MMsINC code: MMs00291773
Type: Neutral
Formula: C10H9N3O3
SMILES:   o1nc(nc1CCC(O)=O)-c1cccnc1
InChI:   InChI=1/C10H9N3O3/c14-9(15)4-3-8-12-10(13-16-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -1.83838  SlogP: 1.14877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035712  Sterimol/B1: 2.60685  Sterimol/B2: 3.33375  Sterimol/B3: 3.35836
  Sterimol/B4: 4.01078  Sterimol/L: 15.1364 
 
 Surface and Volume Properties
  Accessible surface: 424.695  Positive charged surface: 271.37  Negative charged surface: 153.325  Volume: 192.125
  Hydrophobic surface: 262.607  Hydrophilic surface: 162.088
 
 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


MMs00291774
ASINEX-ZINC03882917