MMsINC Database Search


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MMsINC code: MMs00920971

Type: Tautomer
Formula: C₂₁H₁₇ClFN₃

SMILES:

Clc1cccc(F)c1-c1nc2n(C=C(C=C2)C)c1Nc1ccccc1C

InChI:

InChI=1/C21H17ClFN3/c1-13-10-11-18-25-20(19-15(22)7-5-8-16(19)23)21(26(18)12-13)24-17-9-4-3-6-14(17)2/h3-12,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.74 kcal/mol

Physical Properties
Molecular Weight: 365.839 g/mol	logS: -6.14917	SlogP: 6.28222	Reactive groups: 0

Topological Properties
Globularity: 0.121358	Sterimol/B1: 3.43621	Sterimol/B2: 4.51172	Sterimol/B3: 5.18362
Sterimol/B4: 7.33547	Sterimol/L: 14.886

Surface and Volume Properties
Accessible surface: 586.49	Positive charged surface: 303.512	Negative charged surface: 282.978	Volume: 341.625
Hydrophobic surface: 567.954	Hydrophilic surface: 18.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00920970
CHEMDIV-ZINC03911589