MMsINC Database Search


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MMsINC code: MMs03153939

Type: Neutral
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccccc1CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H16ClN3/c1-21-16(13-7-3-2-4-8-13)12-20-17(21)19-11-14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7769 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -5.17868	SlogP: 4.9782	Reactive groups: 0

Topological Properties
Globularity: 0.0467651	Sterimol/B1: 2.36539	Sterimol/B2: 3.64391	Sterimol/B3: 4.59566
Sterimol/B4: 5.932	Sterimol/L: 17.3907

Surface and Volume Properties
Accessible surface: 542.47	Positive charged surface: 313.735	Negative charged surface: 228.735	Volume: 289.75
Hydrophobic surface: 506.692	Hydrophilic surface: 35.778

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.