MMsINC Database Search


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MMsINC code: MMs02096327

Type: Tautomer
Formula: C₁₉H₁₃ClFN₃

SMILES:

Clc1ncccc1-c1nc2c(n1Cc1cc(F)ccc1)cccc2

InChI:

InChI=1/C19H13ClFN3/c20-18-15(7-4-10-22-18)19-23-16-8-1-2-9-17(16)24(19)12-13-5-3-6-14(21)11-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9128 kcal/mol

Physical Properties
Molecular Weight: 337.785 g/mol	logS: -6.23454	SlogP: 5.2055	Reactive groups: 0

Topological Properties
Globularity: 0.169406	Sterimol/B1: 3.02888	Sterimol/B2: 4.20127	Sterimol/B3: 4.38909
Sterimol/B4: 7.6016	Sterimol/L: 13.6634

Surface and Volume Properties
Accessible surface: 526.89	Positive charged surface: 262.263	Negative charged surface: 264.627	Volume: 304.125
Hydrophobic surface: 484.412	Hydrophilic surface: 42.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02096326
KEYORGANICS-ZINC01386010