MMsINC Database Search


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MMsINC code: MMs00829199

Type: Neutral
Formula: C₁₆H₁₀ClFN₂O₃

SMILES:

Clc1cc2N(C=C(C(O)=O)C(=O)c2cc1F)c1ccc(N)cc1

InChI:

InChI=1/C16H10ClFN2O3/c17-12-6-14-10(5-13(12)18)15(21)11(16(22)23)7-20(14)9-3-1-8(19)2-4-9/h1-7H,19H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9735 kcal/mol

Physical Properties
Molecular Weight: 332.718 g/mol	logS: -4.61805	SlogP: 3.3642	Reactive groups: 1

Topological Properties
Globularity: 0.0832839	Sterimol/B1: 2.42184	Sterimol/B2: 4.82694	Sterimol/B3: 5.24907
Sterimol/B4: 7.18932	Sterimol/L: 13.3669

Surface and Volume Properties
Accessible surface: 514.429	Positive charged surface: 254.133	Negative charged surface: 260.296	Volume: 274.75
Hydrophobic surface: 324.451	Hydrophilic surface: 189.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs00829200
CHEMDIV-ZINC00011543