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ASINEX-ZINC03882918

 MMsINC code: MMs00291776
Type: Ionized
Formula: C11H10N3O3-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.219 g/mol  logS: -2.3006  SlogP: 0.20417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441522  Sterimol/B1: 3.40516  Sterimol/B2: 3.75838  Sterimol/B3: 3.76477
  Sterimol/B4: 4.13696  Sterimol/L: 14.7882 
 
 Surface and Volume Properties
  Accessible surface: 452.641  Positive charged surface: 267.24  Negative charged surface: 185.401  Volume: 208.125
  Hydrophobic surface: 283.595  Hydrophilic surface: 169.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00291775
ASINEX-ZINC03882918