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MAYBRIDGE-ZINC04262661

 MMsINC code: MMs02162589
Type: Neutral
Formula: C15H17N3O
SMILES:   O=C(C1CCNCC1)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C15H17N3O/c19-15(13-5-7-16-8-6-13)12-1-3-14(4-2-12)18-10-9-17-11-18/h1-4,9-11,13,16H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -2.08768  SlogP: 2.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485864  Sterimol/B1: 2.50609  Sterimol/B2: 3.07989  Sterimol/B3: 3.55691
  Sterimol/B4: 5.63668  Sterimol/L: 15.261 
 
 Surface and Volume Properties
  Accessible surface: 478.454  Positive charged surface: 331.013  Negative charged surface: 147.441  Volume: 254.125
  Hydrophobic surface: 385.804  Hydrophilic surface: 92.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02162590
MAYBRIDGE-ZINC04262661