MMsINC Database Search


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MMsINC code: MMs01887965

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O=C1N(C(=O)CC1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H14N2O4/c20-16-11-13(10-12-4-2-1-3-5-12)17(21)18(16)14-6-8-15(9-7-14)19(22)23/h1-9,13H,10-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8563 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.27513	SlogP: 2.71697	Reactive groups: 0

Topological Properties
Globularity: 0.0686008	Sterimol/B1: 2.63751	Sterimol/B2: 2.64777	Sterimol/B3: 3.84454
Sterimol/B4: 7.44648	Sterimol/L: 15.875

Surface and Volume Properties
Accessible surface: 525.826	Positive charged surface: 249.216	Negative charged surface: 276.61	Volume: 280.5
Hydrophobic surface: 386.128	Hydrophilic surface: 139.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.