MMsINC Database Search


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MMsINC code: MMs02251928

Type: Neutral
Formula: C₁₄H₁₀N₂O₄

SMILES:

OC(=O)c1ccccc1\N=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H10N2O4/c17-14(18)12-6-1-2-7-13(12)15-9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8251 kcal/mol

Physical Properties
Molecular Weight: 270.244 g/mol	logS: -4.06925	SlogP: 3.0436	Reactive groups: 0

Topological Properties
Globularity: 0.0444178	Sterimol/B1: 2.93657	Sterimol/B2: 3.33403	Sterimol/B3: 3.39919
Sterimol/B4: 6.2126	Sterimol/L: 15.1831

Surface and Volume Properties
Accessible surface: 483.93	Positive charged surface: 237.418	Negative charged surface: 246.512	Volume: 240.75
Hydrophobic surface: 304.926	Hydrophilic surface: 179.004

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

MMs02251929
NCID-ZINC01598360