MMsINC Database Search


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MMsINC code: MMs03449216

Type: Neutral
Formula: C₁₉H₁₉ClN₄

SMILES:

Clc1ccc(Nc2nc(Nc3c(cc(cc3C)C)C)ccn2)cc1

InChI:

InChI=1/C19H19ClN4/c1-12-10-13(2)18(14(3)11-12)23-17-8-9-21-19(24-17)22-16-6-4-15(20)5-7-16/h4-11H,1-3H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5378 kcal/mol

Physical Properties
Molecular Weight: 338.842 g/mol	logS: -5.97053	SlogP: 5.54246	Reactive groups: 0

Topological Properties
Globularity: 0.0552637	Sterimol/B1: 2.52728	Sterimol/B2: 3.14346	Sterimol/B3: 4.7319
Sterimol/B4: 5.72101	Sterimol/L: 19.0608

Surface and Volume Properties
Accessible surface: 596.405	Positive charged surface: 348.784	Negative charged surface: 247.621	Volume: 327.5
Hydrophobic surface: 530.75	Hydrophilic surface: 65.655

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.