MMsINC Database Search


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MMsINC code: MMs02197779

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O=C1N2C(Nc3c1cccc3)C=C(Nc1ccccc1C(O)=O)C=C2

InChI:

InChI=1/C19H15N3O3/c23-18-13-5-1-3-7-15(13)21-17-11-12(9-10-22(17)18)20-16-8-4-2-6-14(16)19(24)25/h1-11,17,20-21H,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1577 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -3.80403	SlogP: 3.1019	Reactive groups: 0

Topological Properties
Globularity: 0.0417851	Sterimol/B1: 2.23958	Sterimol/B2: 4.06414	Sterimol/B3: 4.26385
Sterimol/B4: 5.33095	Sterimol/L: 16.3174

Surface and Volume Properties
Accessible surface: 555.275	Positive charged surface: 322.512	Negative charged surface: 232.763	Volume: 303.625
Hydrophobic surface: 388.821	Hydrophilic surface: 166.454

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02197780
NANOSIN-ZINC01513392