MMsINC Database Search


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MMsINC code: MMs03241836

Type: Neutral
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1cc2N3CCCN=C3N(c2cc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4095 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -4.34214	SlogP: 4.1927	Reactive groups: 0

Topological Properties
Globularity: 0.128113	Sterimol/B1: 2.19304	Sterimol/B2: 4.75149	Sterimol/B3: 4.91435
Sterimol/B4: 7.54306	Sterimol/L: 12.2165

Surface and Volume Properties
Accessible surface: 519.179	Positive charged surface: 308.75	Negative charged surface: 210.429	Volume: 288.5
Hydrophobic surface: 493.05	Hydrophilic surface: 26.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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.