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ASINEX-ZINC03635027

 MMsINC code: MMs00289244
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)CCCC(=O)NCCc1ccncc1
InChI:   InChI=1/C12H16N2O3/c15-11(2-1-3-12(16)17)14-9-6-10-4-7-13-8-5-10/h4-5,7-8H,1-3,6,9H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -0.29579  SlogP: 0.99517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472231  Sterimol/B1: 2.43167  Sterimol/B2: 3.15907  Sterimol/B3: 3.55756
  Sterimol/B4: 4.81292  Sterimol/L: 17.3602 
 
 Surface and Volume Properties
  Accessible surface: 492.491  Positive charged surface: 357.179  Negative charged surface: 135.311  Volume: 230.75
  Hydrophobic surface: 328.881  Hydrophilic surface: 163.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00289245
ASINEX-ZINC03635027