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MMsINC code: MMs02046069

Type: Neutral
Formula: C₁₈H₂₀ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NC2CCCCC2)c(cc1)C

InChI:

InChI=1/C18H20ClN5/c1-12-7-8-13(19)9-16(12)24-18-15(10-22-24)17(20-11-21-18)23-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.115 kcal/mol

Physical Properties
Molecular Weight: 341.846 g/mol	logS: -5.52645	SlogP: 4.52192	Reactive groups: 0

Topological Properties
Globularity: 0.034817	Sterimol/B1: 2.03093	Sterimol/B2: 2.93355	Sterimol/B3: 3.6067
Sterimol/B4: 7.77512	Sterimol/L: 17.7497

Surface and Volume Properties
Accessible surface: 599.583	Positive charged surface: 392.062	Negative charged surface: 202.154	Volume: 323.875
Hydrophobic surface: 530.738	Hydrophilic surface: 68.845

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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Ions/Tautomers related molecules: no related molecules available.