MMsINC Database Search


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MMsINC code: MMs00532931

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C18H12ClN3O2/c1-11-16(17(22-24-11)14-7-2-3-8-15(14)19)18(23)21-13-6-4-5-12(9-13)10-20/h2-9H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5089 kcal/mol

Physical Properties
Molecular Weight: 337.766 g/mol	logS: -5.79501	SlogP: 4.4274	Reactive groups: 0

Topological Properties
Globularity: 0.145779	Sterimol/B1: 2.40951	Sterimol/B2: 3.78349	Sterimol/B3: 4.3025
Sterimol/B4: 9.66422	Sterimol/L: 14.2205

Surface and Volume Properties
Accessible surface: 568.822	Positive charged surface: 257.654	Negative charged surface: 311.167	Volume: 305.125
Hydrophobic surface: 441.109	Hydrophilic surface: 127.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.