MMsINC Database Search


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MMsINC code: MMs03416290

Type: Neutral
Formula: C₁₅H₁₆ClN₃

SMILES:

Clc1ccccc1CN\C(=N/Cc1ccccc1)\N

InChI:

InChI=1/C15H16ClN3/c16-14-9-5-4-8-13(14)11-19-15(17)18-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H3,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3712 kcal/mol

Physical Properties
Molecular Weight: 273.767 g/mol	logS: -4.07518	SlogP: 3.4773	Reactive groups: 0

Topological Properties
Globularity: 0.128249	Sterimol/B1: 2.49455	Sterimol/B2: 3.14217	Sterimol/B3: 4.84656
Sterimol/B4: 7.07036	Sterimol/L: 14.1252

Surface and Volume Properties
Accessible surface: 516	Positive charged surface: 284.991	Negative charged surface: 231.009	Volume: 266.125
Hydrophobic surface: 426.883	Hydrophilic surface: 89.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.