MMsINC Database Search


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MMsINC code: MMs00591817

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C15H12N2O4/c18-14(11-4-2-1-3-5-11)10-16-15(19)12-6-8-13(9-7-12)17(20)21/h1-9H,10H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8639 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.42049	SlogP: 2.2075	Reactive groups: 0

Topological Properties
Globularity: 0.00246444	Sterimol/B1: 2.37366	Sterimol/B2: 2.37643	Sterimol/B3: 3.97818
Sterimol/B4: 3.98347	Sterimol/L: 18.2346

Surface and Volume Properties
Accessible surface: 512.355	Positive charged surface: 231.746	Negative charged surface: 280.609	Volume: 255.25
Hydrophobic surface: 352.23	Hydrophilic surface: 160.125

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.