MMsINC Database Search


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MMsINC code: MMs02251929

Type: Ionized
Formula: C₁₄H₉N₂O₄-

SMILES:

O=C([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)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5111 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -4.3297	SlogP: 1.7089	Reactive groups: 0

Topological Properties
Globularity: 0.104793	Sterimol/B1: 3.47912	Sterimol/B2: 3.66118	Sterimol/B3: 4.03549
Sterimol/B4: 4.98494	Sterimol/L: 15.1577

Surface and Volume Properties
Accessible surface: 474.187	Positive charged surface: 196.915	Negative charged surface: 277.272	Volume: 238.25
Hydrophobic surface: 307.892	Hydrophilic surface: 166.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02251928
NCID-ZINC01598360