MMsINC Database Search


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MMsINC code: MMs01663049

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NNc2c(cc(cc2C)C)C)ccc1Cl

InChI:

InChI=1/C16H17Cl2N3O/c1-9-6-10(2)15(11(3)7-9)20-21-16(22)19-12-4-5-13(17)14(18)8-12/h4-8,20H,1-3H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.179 kcal/mol

Physical Properties
Molecular Weight: 338.238 g/mol	logS: -5.21278	SlogP: 5.06726	Reactive groups: 0

Topological Properties
Globularity: 0.0488967	Sterimol/B1: 3.53023	Sterimol/B2: 4.26972	Sterimol/B3: 4.35535
Sterimol/B4: 4.93706	Sterimol/L: 18.2751

Surface and Volume Properties
Accessible surface: 574.413	Positive charged surface: 273.371	Negative charged surface: 301.042	Volume: 303.625
Hydrophobic surface: 516.295	Hydrophilic surface: 58.118

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

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Ions/Tautomers related molecules: no related molecules available.