MMsINC Database Search


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MMsINC code: MMs02113273

Type: Neutral
Formula: C₁₉H₁₅ClN₄O

SMILES:

Clc1cc(NC(=O)Nc2nc3-c4c(CCc3cn2)cccc4)ccc1

InChI:

InChI=1/C19H15ClN4O/c20-14-5-3-6-15(10-14)22-19(25)24-18-21-11-13-9-8-12-4-1-2-7-16(12)17(13)23-18/h1-7,10-11H,8-9H2,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4052 kcal/mol

Physical Properties
Molecular Weight: 350.809 g/mol	logS: -6.41847	SlogP: 4.53954	Reactive groups: 0

Topological Properties
Globularity: 0.0168142	Sterimol/B1: 2.72559	Sterimol/B2: 3.31461	Sterimol/B3: 3.60749
Sterimol/B4: 6.39752	Sterimol/L: 18.9783

Surface and Volume Properties
Accessible surface: 598.215	Positive charged surface: 340.933	Negative charged surface: 252.56	Volume: 316.75
Hydrophobic surface: 502.921	Hydrophilic surface: 95.294

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.