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IBS-ZINC02420310

 MMsINC code: MMs01858234
Type: Neutral
Formula: C19H18FN5O
SMILES:   Fc1cc2c(nc(cc2C(=O)N2CCN(CC2)c2ncccn2)C)cc1
InChI:   InChI=1/C19H18FN5O/c1-13-11-16(15-12-14(20)3-4-17(15)23-13)18(26)24-7-9-25(10-8-24)19-21-5-2-6-22-19/h2-6,11-12H,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.385 g/mol  logS: -3.99712  SlogP: 2.43472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141253  Sterimol/B1: 1.99577  Sterimol/B2: 3.51252  Sterimol/B3: 4.86878
  Sterimol/B4: 9.2078  Sterimol/L: 15.5567 
 
 Surface and Volume Properties
  Accessible surface: 588.71  Positive charged surface: 405.307  Negative charged surface: 179.089  Volume: 321.625
  Hydrophobic surface: 513.637  Hydrophilic surface: 75.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.