MMsINC Database Search


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MMsINC code: MMs00920699

Type: Tautomer
Formula: C₂₀H₁₅ClFN₃

SMILES:

Clc1ccc(Nc2n3C=C(C=Cc3nc2-c2ccccc2F)C)cc1

InChI:

InChI=1/C20H15ClFN3/c1-13-6-11-18-24-19(16-4-2-3-5-17(16)22)20(25(18)12-13)23-15-9-7-14(21)8-10-15/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.476 kcal/mol

Physical Properties
Molecular Weight: 351.812 g/mol	logS: -5.9887	SlogP: 5.9738	Reactive groups: 0

Topological Properties
Globularity: 0.101311	Sterimol/B1: 3.16983	Sterimol/B2: 4.49087	Sterimol/B3: 4.60968
Sterimol/B4: 8.66528	Sterimol/L: 14.9003

Surface and Volume Properties
Accessible surface: 591.191	Positive charged surface: 285.586	Negative charged surface: 305.605	Volume: 323.75
Hydrophobic surface: 563.864	Hydrophilic surface: 27.327

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:

MMs00920698
CHEMDIV-ZINC03909949