MMsINC Database Search


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MMsINC code: MMs02866781

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

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

InChI:

InChI=1/C15H12N2O4/c1-11(12-5-3-2-4-6-12)16-21-15(18)13-7-9-14(10-8-13)17(19)20/h2-10,16H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.732 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.58381	SlogP: 2.9271	Reactive groups: 1

Topological Properties
Globularity: 4.31339e-07	Sterimol/B1: 2.09753	Sterimol/B2: 2.10263	Sterimol/B3: 2.21979
Sterimol/B4: 6.03328	Sterimol/L: 17.9084

Surface and Volume Properties
Accessible surface: 512.284	Positive charged surface: 209.427	Negative charged surface: 302.857	Volume: 260.375
Hydrophobic surface: 348.297	Hydrophilic surface: 163.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.