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MMsINC code: MMs01642362

Type: Neutral
Formula: C₂₀H₁₅N₂O₃-

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)[O-])/C(/CC2)=C/c1cc(ccc1)C

InChI:

InChI=1/C20H16N2O3/c1-12-3-2-4-13(9-12)10-14-7-8-22-18(14)21-17-11-15(20(24)25)5-6-16(17)19(22)23/h2-6,9-11H,7-8H2,1H3,(H,24,25)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4135 kcal/mol

Physical Properties
Molecular Weight: 331.351 g/mol	logS: -5.1033	SlogP: 2.33162	Reactive groups: 0

Topological Properties
Globularity: 0.0496578	Sterimol/B1: 2.37003	Sterimol/B2: 3.80815	Sterimol/B3: 5.09993
Sterimol/B4: 6.69807	Sterimol/L: 17.392

Surface and Volume Properties
Accessible surface: 574.26	Positive charged surface: 322.563	Negative charged surface: 251.697	Volume: 313.125
Hydrophobic surface: 431.587	Hydrophilic surface: 142.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

MMs01642363
ENAMINE-ZINC05844149