MMsINC Database Search


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MMsINC code: MMs03204888

Type: Neutral
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccc(cc1)CNc1ccccc1Cn1ccnc1

InChI:

InChI=1/C17H16ClN3/c18-16-7-5-14(6-8-16)11-20-17-4-2-1-3-15(17)12-21-10-9-19-13-21/h1-10,13,20H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6868 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -3.94966	SlogP: 4.7297	Reactive groups: 0

Topological Properties
Globularity: 0.11609	Sterimol/B1: 3.09543	Sterimol/B2: 3.35694	Sterimol/B3: 3.76765
Sterimol/B4: 7.98618	Sterimol/L: 14.7263

Surface and Volume Properties
Accessible surface: 537.602	Positive charged surface: 301.035	Negative charged surface: 236.566	Volume: 289.875
Hydrophobic surface: 486.009	Hydrophilic surface: 51.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.