MMsINC Database Search


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MMsINC code: MMs01163435

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC(C)C)-c1ccc(Cl)cc1

InChI:

InChI=1/C19H17Cl2N3O/c1-12(2)22-19(25)18-11-17(15-5-3-4-6-16(15)21)23-24(18)14-9-7-13(20)8-10-14/h3-12H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8503 kcal/mol

Physical Properties
Molecular Weight: 374.271 g/mol	logS: -6.35602	SlogP: 4.9843	Reactive groups: 0

Topological Properties
Globularity: 0.0549816	Sterimol/B1: 2.06806	Sterimol/B2: 3.50204	Sterimol/B3: 4.57518
Sterimol/B4: 10.402	Sterimol/L: 15.0836

Surface and Volume Properties
Accessible surface: 619.9	Positive charged surface: 301.938	Negative charged surface: 317.961	Volume: 339.75
Hydrophobic surface: 539.295	Hydrophilic surface: 80.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.