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MMsINC code: MMs02206494

Type: Neutral
Formula: C₂₀H₁₅N₃O₅

SMILES:

O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H15N3O5/c24-20(15-9-5-2-6-10-15)17-11-16(22(25)26)12-18(23(27)28)19(17)21-13-14-7-3-1-4-8-14/h1-12,21H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.905 kcal/mol

Physical Properties
Molecular Weight: 377.356 g/mol	logS: -6.60251	SlogP: 4.6125	Reactive groups: 0

Topological Properties
Globularity: 0.158311	Sterimol/B1: 4.16105	Sterimol/B2: 4.42578	Sterimol/B3: 5.12552
Sterimol/B4: 7.6693	Sterimol/L: 15.5044

Surface and Volume Properties
Accessible surface: 590.144	Positive charged surface: 256.986	Negative charged surface: 333.158	Volume: 334
Hydrophobic surface: 413.599	Hydrophilic surface: 176.545

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.