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MMsINC code: MMs02321008

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

O=C1NC(Nc2c1ccc(c2)C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H14N2O3/c22-18-15-9-8-12(19(23)24)10-16(15)20-17(21-18)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,17,20H,(H,21,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1239 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -4.97222	SlogP: 3.4876	Reactive groups: 0

Topological Properties
Globularity: 0.218089	Sterimol/B1: 3.55253	Sterimol/B2: 3.61066	Sterimol/B3: 4.9908
Sterimol/B4: 6.99951	Sterimol/L: 14.0541

Surface and Volume Properties
Accessible surface: 527.375	Positive charged surface: 281.976	Negative charged surface: 234.593	Volume: 290.5
Hydrophobic surface: 346.719	Hydrophilic surface: 180.656

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

MMs02321009
NCID-ZINC01688440