MMsINC Database Search


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MMsINC code: MMs02334010

Type: Ionized
Formula: C₁₉H₁₃N₂O₃-

SMILES:

O=C(N\N=C/c1ccc(cc1)C(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H14N2O3/c22-18(17-7-3-5-14-4-1-2-6-16(14)17)21-20-12-13-8-10-15(11-9-13)19(23)24/h1-12H,(H,21,22)(H,23,24)/p-1/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9646 kcal/mol

Physical Properties
Molecular Weight: 317.324 g/mol	logS: -5.64588	SlogP: 1.9672	Reactive groups: 0

Topological Properties
Globularity: 0.0990396	Sterimol/B1: 2.69101	Sterimol/B2: 4.82315	Sterimol/B3: 4.8663
Sterimol/B4: 4.97183	Sterimol/L: 15.5977

Surface and Volume Properties
Accessible surface: 551.103	Positive charged surface: 265.281	Negative charged surface: 277.09	Volume: 298.375
Hydrophobic surface: 386.257	Hydrophilic surface: 164.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02334009
NCID-ZINC01705494