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CHEMBLOCK-ZINC04745404

 MMsINC code: MMs00576318
Type: Neutral
Formula: C14H16FN5O3
SMILES:   Fc1cc2[n+]([O-])c(C(=O)N)c([n+]([O-])c2cc1N1CCCCC1)N
InChI:   InChI=1/C14H16FN5O3/c15-8-6-10-11(7-9(8)18-4-2-1-3-5-18)20(23)13(16)12(14(17)21)19(10)22/h6-7H,1-5,16H2,(H2,17,21)

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Potential Energy
Epot(MMFF94)=139.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.312 g/mol  logS: -2.76438  SlogP: -0.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656168  Sterimol/B1: 3.50502  Sterimol/B2: 3.7777  Sterimol/B3: 4.12432
  Sterimol/B4: 5.02964  Sterimol/L: 15.8226 
 
 Surface and Volume Properties
  Accessible surface: 518.284  Positive charged surface: 328.53  Negative charged surface: 189.754  Volume: 272.375
  Hydrophobic surface: 300.922  Hydrophilic surface: 217.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.