MMsINC Database Search


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MMsINC code: MMs02236743

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1cc2NC(CC(Nc2cc1)C#N)c1ccccc1

InChI:

InChI=1/C16H14ClN3/c17-12-6-7-14-16(8-12)20-15(9-13(10-18)19-14)11-4-2-1-3-5-11/h1-8,13,15,19-20H,9H2/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3405 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -4.20797	SlogP: 4.29648	Reactive groups: 0

Topological Properties
Globularity: 0.142575	Sterimol/B1: 3.579	Sterimol/B2: 4.37658	Sterimol/B3: 4.99342
Sterimol/B4: 5.56851	Sterimol/L: 14.029

Surface and Volume Properties
Accessible surface: 500.849	Positive charged surface: 260.059	Negative charged surface: 240.79	Volume: 267.5
Hydrophobic surface: 409.073	Hydrophilic surface: 91.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.