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CHEMDIV-ZINC06823528

 MMsINC code: MMs01044690
Type: Ionized
Formula: C18H19FN5O+
SMILES:   Fc1ccc(cc1)-c1oc(nn1)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H18FN5O/c19-15-6-4-14(5-7-15)18-22-21-17(25-18)13-23-9-11-24(12-10-23)16-3-1-2-8-20-16/h1-8H,9-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -4.24948  SlogP: 1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526136  Sterimol/B1: 2.48198  Sterimol/B2: 3.31912  Sterimol/B3: 4.42225
  Sterimol/B4: 6.00421  Sterimol/L: 20.1088 
 
 Surface and Volume Properties
  Accessible surface: 605.607  Positive charged surface: 402.412  Negative charged surface: 203.195  Volume: 322.125
  Hydrophobic surface: 497.189  Hydrophilic surface: 108.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01044689
CHEMDIV-ZINC06823528