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ASINEX-ZINC04993455

 MMsINC code: MMs00426069
Type: Ionized
Formula: C12H11N2O3-
SMILES:   Oc1n(nc(C)c1C)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H12N2O3/c1-7-8(2)13-14(11(7)15)10-5-3-9(4-6-10)12(16)17/h3-6,15H,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.231 g/mol  logS: -2.19181  SlogP: 0.55824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215565  Sterimol/B1: 2.43217  Sterimol/B2: 2.69617  Sterimol/B3: 2.76851
  Sterimol/B4: 5.69086  Sterimol/L: 13.7248 
 
 Surface and Volume Properties
  Accessible surface: 435.686  Positive charged surface: 217.492  Negative charged surface: 218.194  Volume: 216.125
  Hydrophobic surface: 305.307  Hydrophilic surface: 130.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00426068
ASINEX-ZINC04993455