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ASINEX-ZINC01744299

 MMsINC code: MMs00256066
Type: Neutral
Formula: C14H17N3O2
SMILES:   OC(=O)CCCCCNc1ncnc2c1cccc2
InChI:   InChI=1/C14H17N3O2/c18-13(19)8-2-1-5-9-15-14-11-6-3-4-7-12(11)16-10-17-14/h3-4,6-7,10H,1-2,5,8-9H2,(H,18,19)(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.72521  SlogP: 2.6867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116546  Sterimol/B1: 2.37419  Sterimol/B2: 2.37673  Sterimol/B3: 2.56381
  Sterimol/B4: 7.2807  Sterimol/L: 17.9855 
 
 Surface and Volume Properties
  Accessible surface: 517.718  Positive charged surface: 350.072  Negative charged surface: 162.11  Volume: 255.625
  Hydrophobic surface: 336.521  Hydrophilic surface: 181.197
 
 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


MMs00256067
ASINEX-ZINC01744299