MMsINC Database Search


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MMsINC code: MMs00331418

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1cc2[nH]c(nc2cc1)-c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C16H14ClN3O/c1-2-15(21)18-12-6-3-10(4-7-12)16-19-13-8-5-11(17)9-14(13)20-16/h3-9H,2H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7961 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -5.63575	SlogP: 4.2318	Reactive groups: 0

Topological Properties
Globularity: 0.00991413	Sterimol/B1: 2.5501	Sterimol/B2: 2.98306	Sterimol/B3: 3.17136
Sterimol/B4: 5.42369	Sterimol/L: 19.0177

Surface and Volume Properties
Accessible surface: 549.162	Positive charged surface: 299.364	Negative charged surface: 249.798	Volume: 275.625
Hydrophobic surface: 449.591	Hydrophilic surface: 99.571

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: no related molecules available.