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ASINEX-ZINC02213772

 MMsINC code: MMs00265448
Type: Neutral
Formula: C17H19FN6O2
SMILES:   Fc1ccc(N2CCN(CC2)Cc2[nH]c3c(n2)N(C)C(=O)NC3=O)cc1
InChI:   InChI=1/C17H19FN6O2/c1-22-15-14(16(25)21-17(22)26)19-13(20-15)10-23-6-8-24(9-7-23)12-4-2-11(18)3-5-12/h2-5H,6-10H2,1H3,(H,19,20)(H,21,25,26)

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Potential Energy
Epot(MMFF94)=83.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.377 g/mol  logS: -2.76915  SlogP: 1.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824065  Sterimol/B1: 2.46414  Sterimol/B2: 2.59966  Sterimol/B3: 5.41769
  Sterimol/B4: 6.96464  Sterimol/L: 17.1011 
 
 Surface and Volume Properties
  Accessible surface: 586.783  Positive charged surface: 406.35  Negative charged surface: 180.433  Volume: 319.125
  Hydrophobic surface: 400.257  Hydrophilic surface: 186.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00265449
ASINEX-ZINC02213772