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MMsINC code: MMs00200369

Type: Neutral
Formula: C₁₉H₁₈ClN₅O

SMILES:

Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H18ClN5O/c1-25(2)14-9-7-13(8-10-14)12-21-24-19(26)18-11-17(22-23-18)15-5-3-4-6-16(15)20/h3-12H,1-2H3,(H,22,23)(H,24,26)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.119 kcal/mol

Physical Properties
Molecular Weight: 367.84 g/mol	logS: -5.18399	SlogP: 3.56	Reactive groups: 0

Topological Properties
Globularity: 0.00203839	Sterimol/B1: 2.45	Sterimol/B2: 2.5188	Sterimol/B3: 4.1633
Sterimol/B4: 4.7525	Sterimol/L: 22.3594

Surface and Volume Properties
Accessible surface: 643.353	Positive charged surface: 391.026	Negative charged surface: 252.327	Volume: 344.625
Hydrophobic surface: 513.431	Hydrophilic surface: 129.922

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00200370
ASINEX-ZINC00867762