MMsINC Database Search


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MMsINC code: MMs00448396

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H13Cl2N3O/c1-9(15-20-13-4-2-3-5-14(13)21-15)19-16(22)11-7-6-10(17)8-12(11)18/h2-9H,1H3,(H,19,22)(H,20,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7349 kcal/mol

Physical Properties
Molecular Weight: 334.206 g/mol	logS: -5.34622	SlogP: 4.4562	Reactive groups: 0

Topological Properties
Globularity: 0.0426748	Sterimol/B1: 2.18093	Sterimol/B2: 2.3501	Sterimol/B3: 4.63952
Sterimol/B4: 7.24782	Sterimol/L: 16.9216

Surface and Volume Properties
Accessible surface: 560.283	Positive charged surface: 262.307	Negative charged surface: 297.976	Volume: 291
Hydrophobic surface: 478.262	Hydrophilic surface: 82.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.