MMsINC Database Search


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MMsINC code: MMs02261203

Type: Neutral
Formula: C₁₅H₁₀N₂O₇

SMILES:

OC(=O)c1ccccc1C(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1

InChI:

InChI=1/C15H10N2O7/c1-8-12(16(21)22)6-9(7-13(8)17(23)24)14(18)10-4-2-3-5-11(10)15(19)20/h2-7H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.056 kcal/mol

Physical Properties
Molecular Weight: 330.252 g/mol	logS: -5.16802	SlogP: 2.74062	Reactive groups: 0

Topological Properties
Globularity: 0.173529	Sterimol/B1: 3.78645	Sterimol/B2: 3.90625	Sterimol/B3: 5.41604
Sterimol/B4: 5.78604	Sterimol/L: 13.8527

Surface and Volume Properties
Accessible surface: 494.753	Positive charged surface: 204.714	Negative charged surface: 290.04	Volume: 264.75
Hydrophobic surface: 250.461	Hydrophilic surface: 244.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02261204
NCID-ZINC01610385