MMsINC Database Search


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MMsINC code: MMs02788665

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

O(\N=C(\c1ccc([N+](=O)[O-])cc1)/c1ccncc1)C(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H15N3O4/c1-14-3-2-4-17(13-14)20(24)27-22-19(16-9-11-21-12-10-16)15-5-7-18(8-6-15)23(25)26/h2-13H,1H3/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.244 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -5.75493	SlogP: 3.90762	Reactive groups: 0

Topological Properties
Globularity: 0.0126114	Sterimol/B1: 2.75809	Sterimol/B2: 2.78878	Sterimol/B3: 3.27282
Sterimol/B4: 8.08315	Sterimol/L: 18.4833

Surface and Volume Properties
Accessible surface: 603.275	Positive charged surface: 313.954	Negative charged surface: 289.322	Volume: 330.75
Hydrophobic surface: 455.622	Hydrophilic surface: 147.653

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