MMsINC Database Search


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MMsINC code: MMs00522907

Type: Ionized
Formula: C₁₄H₉N₂O₆-

SMILES:

Oc1c(cccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]

InChI:

InChI=1/C14H10N2O6/c17-12-10(14(19)20)2-1-3-11(12)15-13(18)8-4-6-9(7-5-8)16(21)22/h1-7,17H,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1741 kcal/mol

Physical Properties
Molecular Weight: 301.234 g/mol	logS: -4.013	SlogP: 0.9162	Reactive groups: 0

Topological Properties
Globularity: 0.0126787	Sterimol/B1: 2.3148	Sterimol/B2: 2.46349	Sterimol/B3: 2.87925
Sterimol/B4: 6.46468	Sterimol/L: 16.6831

Surface and Volume Properties
Accessible surface: 487.938	Positive charged surface: 199.009	Negative charged surface: 288.929	Volume: 249
Hydrophobic surface: 264.201	Hydrophilic surface: 223.737

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00522906
CHEMBLOCK-ZINC01429479