MMsINC Database Search


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MMsINC code: MMs01578762

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H17N3O4/c1-20-19(24)17(9-5-8-14-6-3-2-4-7-14)21-18(23)15-10-12-16(13-11-15)22(25)26/h2-13H,1H3,(H,20,24)(H,21,23)/b8-5+,17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.255 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -5.65235	SlogP: 2.6679	Reactive groups: 0

Topological Properties
Globularity: 0.0089658	Sterimol/B1: 2.0294	Sterimol/B2: 2.45074	Sterimol/B3: 3.72606
Sterimol/B4: 8.09404	Sterimol/L: 20.3725

Surface and Volume Properties
Accessible surface: 622.218	Positive charged surface: 318.412	Negative charged surface: 303.807	Volume: 330.375
Hydrophobic surface: 467.649	Hydrophilic surface: 154.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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.