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ASINEX-ZINC04966218

 MMsINC code: MMs00415067
Type: Tautomer
Formula: C18H20FN5
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C3C(CCC3)=C2NCCCN)c1
InChI:   InChI=1/C18H20FN5/c19-13-7-5-12(6-8-13)16-11-17-22-15-4-1-3-14(15)18(24(17)23-16)21-10-2-9-20/h5-8,11,21H,1-4,9-10,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.391 g/mol  logS: -3.73227  SlogP: 3.0662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205561  Sterimol/B1: 2.65552  Sterimol/B2: 2.85989  Sterimol/B3: 4.88724
  Sterimol/B4: 7.94316  Sterimol/L: 16.2853 
 
 Surface and Volume Properties
  Accessible surface: 582.323  Positive charged surface: 383.218  Negative charged surface: 199.105  Volume: 312.5
  Hydrophobic surface: 472.008  Hydrophilic surface: 110.315
 
 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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Parent related molecule:


MMs00415066
ASINEX-ZINC04966218