MMsINC Database Search


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MMsINC code: MMs01729746

Type: Neutral
Formula: C₁₈H₂₀ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2N1CCC(CC1)C

InChI:

InChI=1/C18H20ClN5/c1-13-6-8-23(9-7-13)17-16-10-22-24(18(16)21-12-20-17)11-14-2-4-15(19)5-3-14/h2-5,10,12-13H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.077 kcal/mol

Physical Properties
Molecular Weight: 341.846 g/mol	logS: -5.2392	SlogP: 4.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0756812	Sterimol/B1: 3.16402	Sterimol/B2: 4.31511	Sterimol/B3: 4.57999
Sterimol/B4: 5.87222	Sterimol/L: 17.7588

Surface and Volume Properties
Accessible surface: 588.832	Positive charged surface: 397.38	Negative charged surface: 187.096	Volume: 324.125
Hydrophobic surface: 483.353	Hydrophilic surface: 105.479

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

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Ions/Tautomers related molecules: no related molecules available.