MMsINC Database Search


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MMsINC code: MMs03206181

Type: Neutral
Formula: C₁₉H₁₂N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])c2c(nccc2)c1Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H12N4O4/c24-22(25)16-11-17(23(26)27)19(18-15(16)6-3-9-20-18)21-14-8-7-12-4-1-2-5-13(12)10-14/h1-11,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.476 kcal/mol

Physical Properties
Molecular Weight: 360.329 g/mol	logS: -7.05208	SlogP: 4.948	Reactive groups: 0

Topological Properties
Globularity: 0.118185	Sterimol/B1: 3.1398	Sterimol/B2: 4.94134	Sterimol/B3: 5.10944
Sterimol/B4: 6.23952	Sterimol/L: 15.9847

Surface and Volume Properties
Accessible surface: 556.653	Positive charged surface: 251.307	Negative charged surface: 290.813	Volume: 309.75
Hydrophobic surface: 390.199	Hydrophilic surface: 166.454

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