MMsINC Database Search


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MMsINC code: MMs00480678

Type: Ionized
Formula: C₁₄H₈N₃O₄-

SMILES:

O=C([O-])c1c2[nH]c(nc2ccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H9N3O4/c18-14(19)10-2-1-3-11-12(10)16-13(15-11)8-4-6-9(7-5-8)17(20)21/h1-7H,(H,15,16)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8284 kcal/mol

Physical Properties
Molecular Weight: 282.235 g/mol	logS: -5.51032	SlogP: 1.5016	Reactive groups: 0

Topological Properties
Globularity: 1.14141e-06	Sterimol/B1: 2.09876	Sterimol/B2: 2.10348	Sterimol/B3: 3.16242
Sterimol/B4: 6.1926	Sterimol/L: 15.2033

Surface and Volume Properties
Accessible surface: 473.276	Positive charged surface: 186.613	Negative charged surface: 286.663	Volume: 238.125
Hydrophobic surface: 282.421	Hydrophilic surface: 190.855

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:

MMs00480677
AURORAFEINCHEMIE-ZINC06740879