MMsINC Database Search


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MMsINC code: MMs03917595

Type: Ionized
Formula: C₁₄H₉N₂O₅-

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10N2O5/c17-13-6-5-12(16(20)21)7-10(13)8-15-11-3-1-9(2-4-11)14(18)19/h1-8,17H,(H,18,19)/p-1/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3966 kcal/mol

Physical Properties
Molecular Weight: 285.235 g/mol	logS: -3.96775	SlogP: 1.4145	Reactive groups: 0

Topological Properties
Globularity: 0.159244	Sterimol/B1: 2.90658	Sterimol/B2: 4.05516	Sterimol/B3: 4.79347
Sterimol/B4: 6.04598	Sterimol/L: 13.295

Surface and Volume Properties
Accessible surface: 474.498	Positive charged surface: 212.957	Negative charged surface: 261.541	Volume: 242.75
Hydrophobic surface: 235.532	Hydrophilic surface: 238.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03917594
SIAL-ZINC04530565