MMsINC Database Search


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MMsINC code: MMs00622762

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

OCc1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H14N2O4/c18-10-12-6-1-3-7-13(12)16-15(19)9-11-5-2-4-8-14(11)17(20)21/h1-8,18H,9-10H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4809 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -3.97759	SlogP: 2.53467	Reactive groups: 0

Topological Properties
Globularity: 0.109301	Sterimol/B1: 2.43398	Sterimol/B2: 3.49469	Sterimol/B3: 5.7472
Sterimol/B4: 6.41531	Sterimol/L: 14.2842

Surface and Volume Properties
Accessible surface: 501.646	Positive charged surface: 278.435	Negative charged surface: 223.211	Volume: 260.875
Hydrophobic surface: 359.172	Hydrophilic surface: 142.474

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.