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ASINEX-ZINC00874591

 MMsINC code: MMs00203202
Type: Neutral
Formula: C12H12N2O3
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(O)=O
InChI:   InChI=1/C12H12N2O3/c15-11(16)6-3-7-14-8-13-10-5-2-1-4-9(10)12(14)17/h1-2,4-5,8H,3,6-7H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.06127  SlogP: 1.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633753  Sterimol/B1: 2.70655  Sterimol/B2: 3.46771  Sterimol/B3: 3.55356
  Sterimol/B4: 5.28945  Sterimol/L: 15.0373 
 
 Surface and Volume Properties
  Accessible surface: 443.784  Positive charged surface: 275.687  Negative charged surface: 168.098  Volume: 214.5
  Hydrophobic surface: 280.865  Hydrophilic surface: 162.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00203203
ASINEX-ZINC00874591