MMsINC Database Search


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MMsINC code: MMs02191225

Type: Ionized
Formula: C₁₅H₇N₂O₇-

SMILES:

Oc1ccc(N2C(=O)c3c(cccc3[N+](=O)[O-])C2=O)cc1C(=O)[O-]

InChI:

InChI=1/C15H8N2O7/c18-11-5-4-7(6-9(11)15(21)22)16-13(19)8-2-1-3-10(17(23)24)12(8)14(16)20/h1-6,18H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2763 kcal/mol

Physical Properties
Molecular Weight: 327.228 g/mol	logS: -4.41672	SlogP: 0.4645	Reactive groups: 0

Topological Properties
Globularity: 0.0060541	Sterimol/B1: 2.91357	Sterimol/B2: 2.91559	Sterimol/B3: 3.04729
Sterimol/B4: 6.051	Sterimol/L: 14.9387

Surface and Volume Properties
Accessible surface: 489.263	Positive charged surface: 185.759	Negative charged surface: 303.505	Volume: 255.625
Hydrophobic surface: 231.283	Hydrophilic surface: 257.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02191224
NANOSIN-ZINC00242736