MMsINC Database Search


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MMsINC code: MMs00688546

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C20H15N3O4/c1-14-2-4-17(5-3-14)20(24)27-22-19(16-10-12-21-13-11-16)15-6-8-18(9-7-15)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)=159.155 kcal/mol

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

Topological Properties
Globularity: 0.0168301	Sterimol/B1: 2.66273	Sterimol/B2: 2.9225	Sterimol/B3: 6.1484
Sterimol/B4: 7.14077	Sterimol/L: 16.8274

Surface and Volume Properties
Accessible surface: 595.923	Positive charged surface: 317.1	Negative charged surface: 278.823	Volume: 330
Hydrophobic surface: 446.123	Hydrophilic surface: 149.8

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.