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FDA-ZINC00001210

 MMsINC code: MMs01724866
Type: Tautomer
Formula: C18H19ClN4
SMILES:   Clc1cc2N=C(N3CCN(CC3)C)c3c(Nc2cc1)cccc3
InChI:   InChI=1/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.831 g/mol  logS: -4.09949  SlogP: 3.7227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109302  Sterimol/B1: 2.86558  Sterimol/B2: 4.26386  Sterimol/B3: 5.03018
  Sterimol/B4: 7.16876  Sterimol/L: 14.7417 
 
 Surface and Volume Properties
  Accessible surface: 558.162  Positive charged surface: 375.783  Negative charged surface: 182.38  Volume: 310.625
  Hydrophobic surface: 515.865  Hydrophilic surface: 42.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01724865
FDA-ZINC00001210