MMsINC Database Search


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MMsINC code: MMs03153877

Type: Neutral
Formula: C₁₇H₁₄Cl₂FN₃

SMILES:

Clc1c(cccc1Cl)CNc1ncc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C17H14Cl2FN3/c1-23-15(11-5-7-13(20)8-6-11)10-22-17(23)21-9-12-3-2-4-14(18)16(12)19/h2-8,10H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6693 kcal/mol

Physical Properties
Molecular Weight: 350.224 g/mol	logS: -6.20795	SlogP: 5.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0503654	Sterimol/B1: 2.34892	Sterimol/B2: 3.58436	Sterimol/B3: 4.66293
Sterimol/B4: 5.93563	Sterimol/L: 17.6641

Surface and Volume Properties
Accessible surface: 565.867	Positive charged surface: 286.14	Negative charged surface: 279.727	Volume: 307.5
Hydrophobic surface: 530.089	Hydrophilic surface: 35.778

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

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Ions/Tautomers related molecules: no related molecules available.