MMsINC Database Search


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MMsINC code: MMs02191224

Type: Neutral
Formula: C₁₅H₈N₂O₇

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.198 kcal/mol

Physical Properties
Molecular Weight: 328.236 g/mol	logS: -4.15627	SlogP: 1.7992	Reactive groups: 0

Topological Properties
Globularity: 0.00163025	Sterimol/B1: 2.097	Sterimol/B2: 2.2314	Sterimol/B3: 2.94029
Sterimol/B4: 6.39699	Sterimol/L: 14.754

Surface and Volume Properties
Accessible surface: 491.493	Positive charged surface: 239.308	Negative charged surface: 252.184	Volume: 256.875
Hydrophobic surface: 228.37	Hydrophilic surface: 263.123

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

MMs02191225
NANOSIN-ZINC00242736