MMsINC Database Search


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MMsINC code: MMs00371930

Type: Ionized
Formula: C₁₄H₉N₂O₅-

SMILES:

O=C1C=CC([N+](=O)[O-])=CC=C1Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10N2O5/c17-13-8-6-11(16(20)21)5-7-12(13)15-10-3-1-9(2-4-10)14(18)19/h1-8H,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.942 kcal/mol

Physical Properties
Molecular Weight: 285.235 g/mol	logS: -4.30065	SlogP: 0.6454	Reactive groups: 1

Topological Properties
Globularity: 0.0191812	Sterimol/B1: 2.66086	Sterimol/B2: 3.05781	Sterimol/B3: 3.45106
Sterimol/B4: 5.0735	Sterimol/L: 16.3071

Surface and Volume Properties
Accessible surface: 478.709	Positive charged surface: 186.154	Negative charged surface: 292.556	Volume: 243.875
Hydrophobic surface: 252.45	Hydrophilic surface: 226.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00371929
ASINEX-ZINC04808944