MMsINC Database Search


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MMsINC code: MMs00281280

Type: Neutral
Formula: C₂₀H₁₁N₃O₇

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc([N+](=O
)[O-])ccc1

InChI:

InChI=1/C20H11N3O7/c24-19-17-9-8-16(30-15-6-4-12(5-7-15)22(26)27)11-18(17)20(25)21(19)13-2-1-3-14(10-13)23(28)29/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.299 kcal/mol

Physical Properties
Molecular Weight: 405.322 g/mol	logS: -7.12176	SlogP: 4.0959	Reactive groups: 0

Topological Properties
Globularity: 0.052375	Sterimol/B1: 2.44683	Sterimol/B2: 3.78295	Sterimol/B3: 4.56223
Sterimol/B4: 6.38699	Sterimol/L: 20.2183

Surface and Volume Properties
Accessible surface: 611.271	Positive charged surface: 242.344	Negative charged surface: 368.927	Volume: 329.5
Hydrophobic surface: 379.564	Hydrophilic surface: 231.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.