MMsINC Database Search


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MMsINC code: MMs00079845

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14ClN3O/c17-12-5-3-4-11(10-12)16(21)18-9-8-15-19-13-6-1-2-7-14(13)20-15/h1-7,10H,8-9H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6546 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.34619	SlogP: 3.18877	Reactive groups: 0

Topological Properties
Globularity: 0.0223146	Sterimol/B1: 2.43529	Sterimol/B2: 3.46555	Sterimol/B3: 3.88513
Sterimol/B4: 4.69666	Sterimol/L: 18.2423

Surface and Volume Properties
Accessible surface: 557.245	Positive charged surface: 292.866	Negative charged surface: 264.379	Volume: 278.25
Hydrophobic surface: 468.418	Hydrophilic surface: 88.827

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.