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MMsINC code: MMs03460626

Type: Neutral
Formula: C₁₈H₁₉ClN₄O

SMILES:

Clc1cc2c(nc3c(cccc3C(=O)NCCN(C)C)c2N)cc1

InChI:

InChI=1/C18H19ClN4O/c1-23(2)9-8-21-18(24)13-5-3-4-12-16(20)14-10-11(19)6-7-15(14)22-17(12)13/h3-7,10H,8-9H2,1-2H3,(H2,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.242 kcal/mol

Physical Properties
Molecular Weight: 342.83 g/mol	logS: -4.31929	SlogP: 2.915	Reactive groups: 0

Topological Properties
Globularity: 0.0144093	Sterimol/B1: 2.35337	Sterimol/B2: 3.84798	Sterimol/B3: 4.11668
Sterimol/B4: 7.299	Sterimol/L: 18.6993

Surface and Volume Properties
Accessible surface: 598.208	Positive charged surface: 379.014	Negative charged surface: 207.839	Volume: 321.375
Hydrophobic surface: 495.419	Hydrophilic surface: 102.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03460627
PUBCHEM-ZINC05957857