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CHEMBRIDGE-ZINC04702023

 MMsINC code: MMs00778311
Type: Neutral
Formula: C18H26FN5O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)CC)cc1N1CCN(CC1)C
InChI:   InChI=1/C18H26FN5O3/c1-3-18(25)23-10-8-22(9-11-23)16-13-15(14(19)12-17(16)24(26)27)21-6-4-20(2)5-7-21/h12-13H,3-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.436 g/mol  logS: -2.79619  SlogP: 1.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975196  Sterimol/B1: 2.13317  Sterimol/B2: 3.42026  Sterimol/B3: 4.20371
  Sterimol/B4: 10.5761  Sterimol/L: 15.8351 
 
 Surface and Volume Properties
  Accessible surface: 623.779  Positive charged surface: 464.414  Negative charged surface: 159.365  Volume: 350.125
  Hydrophobic surface: 484.184  Hydrophilic surface: 139.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00778312
CHEMBRIDGE-ZINC04702023