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ASINEX-ZINC00210315

 MMsINC code: MMs00093083
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)CCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H12N2O2/c14-11(15)7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.75096  SlogP: 1.97017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401383  Sterimol/B1: 2.43895  Sterimol/B2: 3.58283  Sterimol/B3: 3.74517
  Sterimol/B4: 4.09084  Sterimol/L: 14.7676 
 
 Surface and Volume Properties
  Accessible surface: 432.434  Positive charged surface: 274.654  Negative charged surface: 157.781  Volume: 195.625
  Hydrophobic surface: 288.318  Hydrophilic surface: 144.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00093084
ASINEX-ZINC00210315