MMsINC Database Search


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MMsINC code: MMs03534035

Type: Neutral
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CNCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.429 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -4.45879	SlogP: 4.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0823829	Sterimol/B1: 2.40267	Sterimol/B2: 4.37687	Sterimol/B3: 5.73352
Sterimol/B4: 6.71183	Sterimol/L: 13.6516

Surface and Volume Properties
Accessible surface: 533.873	Positive charged surface: 288.273	Negative charged surface: 245.6	Volume: 289.25
Hydrophobic surface: 450.109	Hydrophilic surface: 83.764

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03534036
PUBCHEM-ZINC06088077