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IBS-ZINC05529729

 MMsINC code: MMs01955108
Type: Ionized
Formula: C16H20N5O+
SMILES:   OCC[NH+]1CCN(CC1)c1ncnc2c1[nH]c1c2cccc1
InChI:   InChI=1/C16H19N5O/c22-10-9-20-5-7-21(8-6-20)16-15-14(17-11-18-16)12-3-1-2-4-13(12)19-15/h1-4,11,19,22H,5-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.37 g/mol  logS: -2.45159  SlogP: -0.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454749  Sterimol/B1: 3.2866  Sterimol/B2: 3.60294  Sterimol/B3: 3.61846
  Sterimol/B4: 6.92617  Sterimol/L: 16.4126 
 
 Surface and Volume Properties
  Accessible surface: 542.631  Positive charged surface: 413.079  Negative charged surface: 123.241  Volume: 291.375
  Hydrophobic surface: 391.384  Hydrophilic surface: 151.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01955107
IBS-ZINC05529729