MMsINC Database Search


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MMsINC code: MMs01684817

Type: Ionized
Formula: C₂₀H₁₃N₂O₄-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])cnc1\C=C\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H14N2O4/c23-20(24)18-12-17(22(25)26)13-21-19(18)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-13H,(H,23,24)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2685 kcal/mol

Physical Properties
Molecular Weight: 345.334 g/mol	logS: -5.9734	SlogP: 3.1907	Reactive groups: 0

Topological Properties
Globularity: 0.0124502	Sterimol/B1: 2.73649	Sterimol/B2: 2.78651	Sterimol/B3: 4.28172
Sterimol/B4: 4.98733	Sterimol/L: 20.24

Surface and Volume Properties
Accessible surface: 598.201	Positive charged surface: 270.786	Negative charged surface: 323.41	Volume: 317.25
Hydrophobic surface: 422.978	Hydrophilic surface: 175.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01684816
ENAMINE-ZINC06605692