MMsINC Database Search


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MMsINC code: MMs00171391

Type: Neutral
Formula: C₁₉H₁₃ClN₄O₂

SMILES:

Clc1ncccc1C(=O)Nc1cccc(-c2oc3cccnc3n2)c1C

InChI:

InChI=1/C19H13ClN4O2/c1-11-12(19-24-17-15(26-19)8-4-10-22-17)5-2-7-14(11)23-18(25)13-6-3-9-21-16(13)20/h2-10H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.19 kcal/mol

Physical Properties
Molecular Weight: 364.792 g/mol	logS: -7.0699	SlogP: 4.49892	Reactive groups: 0

Topological Properties
Globularity: 0.0204425	Sterimol/B1: 2.7993	Sterimol/B2: 3.16696	Sterimol/B3: 3.75237
Sterimol/B4: 6.80369	Sterimol/L: 18.4109

Surface and Volume Properties
Accessible surface: 584.319	Positive charged surface: 328.895	Negative charged surface: 255.424	Volume: 320.25
Hydrophobic surface: 483.013	Hydrophilic surface: 101.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.