MMsINC Database Search


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MMsINC code: MMs00537660

Type: Ionized
Formula: C₁₆H₁₂N₃O₇-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-]
)c1

InChI:

InChI=1/C16H13N3O7/c20-15(11-7-12(18(23)24)9-13(8-11)19(25)26)17-14(16(21)22)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,17,20)(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5157 kcal/mol

Physical Properties
Molecular Weight: 358.286 g/mol	logS: -5.19713	SlogP: 0.59397	Reactive groups: 0

Topological Properties
Globularity: 0.205548	Sterimol/B1: 2.54864	Sterimol/B2: 3.8961	Sterimol/B3: 5.19661
Sterimol/B4: 8.60408	Sterimol/L: 13.7002

Surface and Volume Properties
Accessible surface: 557.3	Positive charged surface: 208.889	Negative charged surface: 348.411	Volume: 298.625
Hydrophobic surface: 286.503	Hydrophilic surface: 270.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00537659
CHEMBLOCK-ZINC03187666