MMsINC Database Search


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MMsINC code: MMs01163489

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NC(C)C)-c2ccccc2)ccc1Cl

InChI:

InChI=1/C19H17Cl2N3O/c1-12(2)22-19(25)18-11-17(13-6-4-3-5-7-13)23-24(18)14-8-9-15(20)16(21)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)=71.2797 kcal/mol

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

Topological Properties
Globularity: 0.0563965	Sterimol/B1: 2.34846	Sterimol/B2: 3.5199	Sterimol/B3: 4.55365
Sterimol/B4: 10.3823	Sterimol/L: 15.0695

Surface and Volume Properties
Accessible surface: 628.015	Positive charged surface: 298.439	Negative charged surface: 329.576	Volume: 338.875
Hydrophobic surface: 545.195	Hydrophilic surface: 82.82

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.