MMsINC Database Search


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MMsINC code: MMs03453097

Type: Neutral
Formula: C₁₈H₁₄ClN₃O

SMILES:

Clc1ncccc1C(=O)Nc1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C18H14ClN3O/c19-17-16(7-4-12-20-17)18(23)22-15-10-8-14(9-11-15)21-13-5-2-1-3-6-13/h1-12,21H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.91 kcal/mol

Physical Properties
Molecular Weight: 323.783 g/mol	logS: -4.7626	SlogP: 4.7309	Reactive groups: 0

Topological Properties
Globularity: 0.0165998	Sterimol/B1: 2.72141	Sterimol/B2: 2.80404	Sterimol/B3: 3.50424
Sterimol/B4: 6.48068	Sterimol/L: 18.1347

Surface and Volume Properties
Accessible surface: 562.627	Positive charged surface: 302.014	Negative charged surface: 260.613	Volume: 299.375
Hydrophobic surface: 491.083	Hydrophilic surface: 71.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.