MMsINC Database Search


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MMsINC code: MMs00819895

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(\N=C(/N)\Cc1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccc(cc1)C

InChI:

InChI=1/C17H17N3O4/c1-12-2-4-14(5-3-12)11-17(21)24-19-16(18)10-13-6-8-15(9-7-13)20(22)23/h2-9H,10-11H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.138 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -5.31532	SlogP: 2.50376	Reactive groups: 0

Topological Properties
Globularity: 0.0944251	Sterimol/B1: 3.61782	Sterimol/B2: 3.61817	Sterimol/B3: 5.03922
Sterimol/B4: 7.09868	Sterimol/L: 14.7434

Surface and Volume Properties
Accessible surface: 597.199	Positive charged surface: 348.755	Negative charged surface: 248.444	Volume: 299.875
Hydrophobic surface: 422.505	Hydrophilic surface: 174.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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.