MMsINC Database Search


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MMsINC code: MMs02190040

Type: Ionized
Formula: C₁₄H₉N₂O₅-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H10N2O5/c17-13(9-3-7-12(8-4-9)16(20)21)15-11-5-1-10(2-6-11)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)=71.7847 kcal/mol

Physical Properties
Molecular Weight: 285.235 g/mol	logS: -4.37495	SlogP: 1.2106	Reactive groups: 0

Topological Properties
Globularity: 0.0170323	Sterimol/B1: 2.35594	Sterimol/B2: 2.80085	Sterimol/B3: 2.91858
Sterimol/B4: 4.66357	Sterimol/L: 17.1718

Surface and Volume Properties
Accessible surface: 490.28	Positive charged surface: 190.777	Negative charged surface: 299.502	Volume: 245.125
Hydrophobic surface: 279.278	Hydrophilic surface: 211.002

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:

MMs02190039
NANOSIN-ZINC00123863