MMsINC Database Search


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MMsINC code: MMs02789791

Type: Neutral
Formula: C₂₁H₁₄ClN₃O

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C21H14ClN3O/c22-18-9-3-1-8-16(18)20-12-17(15-7-2-4-10-19(15)25-20)21(26)24-14-6-5-11-23-13-14/h1-13H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.635 kcal/mol

Physical Properties
Molecular Weight: 359.816 g/mol	logS: -5.81474	SlogP: 5.2025	Reactive groups: 0

Topological Properties
Globularity: 0.0382886	Sterimol/B1: 2.74732	Sterimol/B2: 2.80635	Sterimol/B3: 4.36101
Sterimol/B4: 9.74783	Sterimol/L: 15.9911

Surface and Volume Properties
Accessible surface: 588.981	Positive charged surface: 323.199	Negative charged surface: 257.467	Volume: 329.125
Hydrophobic surface: 530.352	Hydrophilic surface: 58.629

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.