MMsINC Database Search


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MMsINC code: MMs01695348

Type: Neutral
Formula: C₁₈H₁₂N₂O₄

SMILES:

OC(=O)c1cc(nc2c1cccc2)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H12N2O4/c21-18(22)16-11-13(19-17-4-2-1-3-15(16)17)8-5-12-6-9-14(10-7-12)20(23)24/h1-11H,(H,21,22)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.611 kcal/mol

Physical Properties
Molecular Weight: 320.304 g/mol	logS: -5.13325	SlogP: 4.0116	Reactive groups: 0

Topological Properties
Globularity: 4.89993e-05	Sterimol/B1: 2.10196	Sterimol/B2: 2.1101	Sterimol/B3: 3.56124
Sterimol/B4: 7.36689	Sterimol/L: 17.5802

Surface and Volume Properties
Accessible surface: 549.165	Positive charged surface: 246.061	Negative charged surface: 297.568	Volume: 290
Hydrophobic surface: 360.221	Hydrophilic surface: 188.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01695349
ENAMINE-ZINC06753700