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CHEMBLOCK-ZINC00050963

 MMsINC code: MMs00489012
Type: Ionized
Formula: C17H19N4O+
SMILES:   O(C)c1ccc(cc1)-c1c2c(nc(N)c1C#N)CC[NH+](C2)C
InChI:   InChI=1/C17H18N4O/c1-21-8-7-15-14(10-21)16(13(9-18)17(19)20-15)11-3-5-12(22-2)6-4-11/h3-6H,7-8,10H2,1-2H3,(H2,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -3.17042  SlogP: 1.04825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885919  Sterimol/B1: 2.03851  Sterimol/B2: 3.34039  Sterimol/B3: 4.10388
  Sterimol/B4: 9.90891  Sterimol/L: 14.5185 
 
 Surface and Volume Properties
  Accessible surface: 545.412  Positive charged surface: 421.597  Negative charged surface: 123.24  Volume: 299
  Hydrophobic surface: 357.937  Hydrophilic surface: 187.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00489011
CHEMBLOCK-ZINC00050963