MMsINC Database Search


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MMsINC code: MMs02488040

Type: Neutral
Formula: C₁₄H₁₁N₃O₅

SMILES:

Oc1ccc(N=Nc2ccc([N+](=O)[O-])cc2C)cc1C(O)=O

InChI:

InChI=1/C14H11N3O5/c1-8-6-10(17(21)22)3-4-12(8)16-15-9-2-5-13(18)11(7-9)14(19)20/h2-7,18H,1H3,(H,19,20)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.005 kcal/mol

Physical Properties
Molecular Weight: 301.258 g/mol	logS: -3.83583	SlogP: 3.72242	Reactive groups: 0

Topological Properties
Globularity: 0.0043257	Sterimol/B1: 2.0093	Sterimol/B2: 2.15363	Sterimol/B3: 2.50686
Sterimol/B4: 7.07462	Sterimol/L: 16.6786

Surface and Volume Properties
Accessible surface: 517.101	Positive charged surface: 252.904	Negative charged surface: 264.198	Volume: 256.625
Hydrophobic surface: 302.037	Hydrophilic surface: 215.064

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02488041
NCID-ZINC05707188