MMsINC Database Search


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MMsINC code: MMs01038825

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1n(cc2N(C)C(=O)N(C)C(=O)c12)C(C)C

InChI:

InChI=1/C17H18ClN3O2/c1-10(2)21-9-13-14(16(22)20(4)17(23)19(13)3)15(21)11-7-5-6-8-12(11)18/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7353 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -3.84704	SlogP: 4.1267	Reactive groups: 0

Topological Properties
Globularity: 0.146948	Sterimol/B1: 2.18673	Sterimol/B2: 3.512	Sterimol/B3: 4.87812
Sterimol/B4: 7.9693	Sterimol/L: 12.6283

Surface and Volume Properties
Accessible surface: 543.04	Positive charged surface: 348.606	Negative charged surface: 194.433	Volume: 309.625
Hydrophobic surface: 436.858	Hydrophilic surface: 106.182

Pharmacophoric Properties
Hydrogen bond donors: 0	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.