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PUBCHEM-ZINC05889016

 MMsINC code: MMs03430690
Type: Ionized
Formula: C16H22N5O2+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C16H21N5O2/c1-22-11-3-4-14(23-2)10(7-11)8-21-6-5-13-12(9-21)15(17)20-16(18)19-13/h3-4,7H,5-6,8-9H2,1-2H3,(H4,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.71611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -2.69501  SlogP: 0.33217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147871  Sterimol/B1: 3.29278  Sterimol/B2: 4.0334  Sterimol/B3: 4.61317
  Sterimol/B4: 6.53874  Sterimol/L: 16.574 
 
 Surface and Volume Properties
  Accessible surface: 565.711  Positive charged surface: 464.562  Negative charged surface: 101.149  Volume: 309.25
  Hydrophobic surface: 371.927  Hydrophilic surface: 193.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03430689
PUBCHEM-ZINC05889016