MMsINC Database Search


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MMsINC code: MMs00119082

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccc(cc1)Cn1nc(c2c1nc(cc2C)C)-c1ccccc1

InChI:

InChI=1/C21H18ClN3/c1-14-12-15(2)23-21-19(14)20(17-6-4-3-5-7-17)24-25(21)13-16-8-10-18(22)11-9-16/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.866 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -7.22521	SlogP: 5.68324	Reactive groups: 0

Topological Properties
Globularity: 0.0950915	Sterimol/B1: 3.67062	Sterimol/B2: 4.90961	Sterimol/B3: 4.94633
Sterimol/B4: 7.29853	Sterimol/L: 15.3334

Surface and Volume Properties
Accessible surface: 603.66	Positive charged surface: 324.976	Negative charged surface: 274.082	Volume: 338.625
Hydrophobic surface: 575.13	Hydrophilic surface: 28.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.