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NCID-ZINC01585908

 MMsINC code: MMs02242179
Type: Tautomer
Formula: C10H18FN4+
SMILES:   Fc1nc(NCC[NH+](CC)CC)ccn1
InChI:   InChI=1/C10H17FN4/c1-3-15(4-2)8-7-12-9-5-6-13-10(11)14-9/h5-6H,3-4,7-8H2,1-2H3,(H,12,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.28 g/mol  logS: -1.8201  SlogP: -0.0477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864309  Sterimol/B1: 2.4135  Sterimol/B2: 3.26859  Sterimol/B3: 3.51366
  Sterimol/B4: 6.24775  Sterimol/L: 13.3056 
 
 Surface and Volume Properties
  Accessible surface: 457.876  Positive charged surface: 326.979  Negative charged surface: 130.898  Volume: 219
  Hydrophobic surface: 313.123  Hydrophilic surface: 144.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02242178
NCID-ZINC01585908