MMsINC Database Search


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MMsINC code: MMs02146428

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)C)c2cc1

InChI:

InChI=1/C15H16ClN3O/c1-11(20)18-6-8-19(9-7-18)15-4-5-17-14-10-12(16)2-3-13(14)15/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.67 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -2.8579	SlogP: 2.5567	Reactive groups: 0

Topological Properties
Globularity: 0.10186	Sterimol/B1: 2.57786	Sterimol/B2: 4.44071	Sterimol/B3: 4.75235
Sterimol/B4: 5.44955	Sterimol/L: 15.841

Surface and Volume Properties
Accessible surface: 499.332	Positive charged surface: 308.275	Negative charged surface: 187.596	Volume: 271.125
Hydrophobic surface: 430.013	Hydrophilic surface: 69.319

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.