MMsINC Database Search


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MMsINC code: MMs02008356

Type: Neutral
Formula: C₁₉H₁₄ClN₅O

SMILES:

Clc1ccc(NC(=O)Nc2cc(ccc2)-c2nc3n(c2)C=CC=N3)cc1

InChI:

InChI=1/C19H14ClN5O/c20-14-5-7-15(8-6-14)22-19(26)23-16-4-1-3-13(11-16)17-12-25-10-2-9-21-18(25)24-17/h1-12H,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3285 kcal/mol

Physical Properties
Molecular Weight: 363.808 g/mol	logS: -6.05974	SlogP: 5.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0291853	Sterimol/B1: 2.46057	Sterimol/B2: 3.08273	Sterimol/B3: 3.60498
Sterimol/B4: 10.0505	Sterimol/L: 16.8619

Surface and Volume Properties
Accessible surface: 616.428	Positive charged surface: 323.183	Negative charged surface: 293.245	Volume: 327.875
Hydrophobic surface: 469.104	Hydrophilic surface: 147.324

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.