MMsINC Database Search


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MMsINC code: MMs01767440

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2c3cccc2)cc1

InChI:

InChI=1/C20H18ClN5/c21-14-5-7-15(8-6-14)25-9-11-26(12-10-25)20-19-18(22-13-23-20)16-3-1-2-4-17(16)24-19/h1-8,13,24H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.746 kcal/mol

Physical Properties
Molecular Weight: 363.852 g/mol	logS: -5.23667	SlogP: 4.0911	Reactive groups: 0

Topological Properties
Globularity: 0.0323938	Sterimol/B1: 3.05976	Sterimol/B2: 3.36817	Sterimol/B3: 3.56083
Sterimol/B4: 6.9456	Sterimol/L: 19.3776

Surface and Volume Properties
Accessible surface: 602.026	Positive charged surface: 352.948	Negative charged surface: 243.235	Volume: 335.5
Hydrophobic surface: 502.505	Hydrophilic surface: 99.521

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

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Ions/Tautomers related molecules: no related molecules available.