MMsINC Database Search


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MMsINC code: MMs02526598

Type: Neutral
Formula: C₁₉H₁₄N₄O₃

SMILES:

O1c2cc(Nc3n4C=CC=Nc4nc3-c3ccc(O)cc3)ccc2OC1

InChI:

InChI=1/C19H14N4O3/c24-14-5-2-12(3-6-14)17-18(23-9-1-8-20-19(23)22-17)21-13-4-7-15-16(10-13)26-11-25-15/h1-10,21,24H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.12 kcal/mol

Physical Properties
Molecular Weight: 346.346 g/mol	logS: -4.98301	SlogP: 3.9146	Reactive groups: 0

Topological Properties
Globularity: 0.071567	Sterimol/B1: 3.20696	Sterimol/B2: 3.29137	Sterimol/B3: 4.19803
Sterimol/B4: 9.58767	Sterimol/L: 14.8823

Surface and Volume Properties
Accessible surface: 566.822	Positive charged surface: 356.86	Negative charged surface: 209.962	Volume: 309.375
Hydrophobic surface: 374.078	Hydrophilic surface: 192.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.