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IFLAB-ZINC01911097

 MMsINC code: MMs01987896
Type: Neutral
Formula: C15H19IN4O
SMILES:   Ic1cc2c(ncnc2NCCCN2CCOCC2)cc1
InChI:   InChI=1/C15H19IN4O/c16-12-2-3-14-13(10-12)15(19-11-18-14)17-4-1-5-20-6-8-21-9-7-20/h2-3,10-11H,1,4-9H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=56.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.248 g/mol  logS: -3.6248  SlogP: 2.3686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027021  Sterimol/B1: 2.92797  Sterimol/B2: 3.41209  Sterimol/B3: 5.08419
  Sterimol/B4: 6.64206  Sterimol/L: 16.9948 
 
 Surface and Volume Properties
  Accessible surface: 579.603  Positive charged surface: 387.982  Negative charged surface: 186.085  Volume: 304.625
  Hydrophobic surface: 482.577  Hydrophilic surface: 97.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01987897
IFLAB-ZINC01911097