MMsINC Database Search


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MMsINC code: MMs02696877

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1Nc1ccccc1C)cccc2

InChI:

InChI=1/C21H18ClN3/c1-15-6-2-3-7-18(15)23-21-24-19-8-4-5-9-20(19)25(21)14-16-10-12-17(22)13-11-16/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6305 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -6.58331	SlogP: 6.05642	Reactive groups: 0

Topological Properties
Globularity: 0.12835	Sterimol/B1: 2.38543	Sterimol/B2: 5.15309	Sterimol/B3: 6.03996
Sterimol/B4: 8.01667	Sterimol/L: 13.6782

Surface and Volume Properties
Accessible surface: 588.941	Positive charged surface: 294.625	Negative charged surface: 294.317	Volume: 337.25
Hydrophobic surface: 558.338	Hydrophilic surface: 30.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.