MMsINC Database Search


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MMsINC code: MMs00187019

Type: Neutral
Formula: C₁₅H₁₃Cl₄N₃O

SMILES:

Clc1ccc(NC(NC(=O)Nc2ccccc2)C(Cl)(Cl)Cl)cc1

InChI:

InChI=1/C15H13Cl4N3O/c16-10-6-8-12(9-7-10)20-13(15(17,18)19)22-14(23)21-11-4-2-1-3-5-11/h1-9,13,20H,(H2,21,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9805 kcal/mol

Physical Properties
Molecular Weight: 393.101 g/mol	logS: -6.04177	SlogP: 5.6898	Reactive groups: 0

Topological Properties
Globularity: 0.140217	Sterimol/B1: 3.56813	Sterimol/B2: 4.20588	Sterimol/B3: 5.30794
Sterimol/B4: 7.4395	Sterimol/L: 13.7745

Surface and Volume Properties
Accessible surface: 595.034	Positive charged surface: 215.827	Negative charged surface: 379.207	Volume: 319
Hydrophobic surface: 386.369	Hydrophilic surface: 208.665

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.