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MMsINC code: MMs01011426

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

Oc1ccc(cc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C20H15N3O3/c1-11-2-4-13(5-3-11)18-17-15(20(25)26)10-16(21-19(17)23-22-18)12-6-8-14(24)9-7-12/h2-10,24H,1H3,(H,25,26)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.602 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -6.51825	SlogP: 4.00412	Reactive groups: 0

Topological Properties
Globularity: 0.0264381	Sterimol/B1: 3.26685	Sterimol/B2: 3.54708	Sterimol/B3: 3.86476
Sterimol/B4: 6.05708	Sterimol/L: 18.5569

Surface and Volume Properties
Accessible surface: 579.244	Positive charged surface: 340.342	Negative charged surface: 229.085	Volume: 315.875
Hydrophobic surface: 371.414	Hydrophilic surface: 207.83

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01011427
CHEMDIV-ZINC06748991