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MMsINC code: MMs02124562

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ncccc1C(=O)Nc1cccnc1NCCc1ccccc1

InChI:

InChI=1/C19H17ClN4O/c20-17-15(8-4-11-21-17)19(25)24-16-9-5-12-22-18(16)23-13-10-14-6-2-1-3-7-14/h1-9,11-12H,10,13H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.194 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -3.82123	SlogP: 4.03687	Reactive groups: 0

Topological Properties
Globularity: 0.0452927	Sterimol/B1: 3.61057	Sterimol/B2: 3.70014	Sterimol/B3: 4.48463
Sterimol/B4: 7.51115	Sterimol/L: 17.7418

Surface and Volume Properties
Accessible surface: 621.512	Positive charged surface: 369.351	Negative charged surface: 252.161	Volume: 331.125
Hydrophobic surface: 548.505	Hydrophilic surface: 73.007

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: no related molecules available.