MMsINC Database Search


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MMsINC code: MMs02069449

Type: Tautomer
Formula: C₁₉H₂₀ClN₅

SMILES:

Clc1ccc(Nc2nc(N3CCN(CC3)C)c3c(n2)cccc3)cc1

InChI:

InChI=1/C19H20ClN5/c1-24-10-12-25(13-11-24)18-16-4-2-3-5-17(16)22-19(23-18)21-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.546 kcal/mol

Physical Properties
Molecular Weight: 353.857 g/mol	logS: -5.37617	SlogP: 3.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0577274	Sterimol/B1: 3.05974	Sterimol/B2: 3.52173	Sterimol/B3: 3.71941
Sterimol/B4: 8.25613	Sterimol/L: 18.0628

Surface and Volume Properties
Accessible surface: 602.025	Positive charged surface: 399.478	Negative charged surface: 198.464	Volume: 334.625
Hydrophobic surface: 544.256	Hydrophilic surface: 57.769

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02069448
IFLAB-ZINC04942309