MMsINC Database Search


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MMsINC code: MMs00585419

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

Oc1ccccc1NC(=O)\C=C/c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H12N2O4/c18-14-7-2-1-6-13(14)16-15(19)9-8-11-4-3-5-12(10-11)17(20)21/h1-10,18H,(H,16,19)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.85 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.28897	SlogP: 2.9523	Reactive groups: 0

Topological Properties
Globularity: 0.137919	Sterimol/B1: 2.21463	Sterimol/B2: 3.86763	Sterimol/B3: 5.67347
Sterimol/B4: 6.46429	Sterimol/L: 13.2938

Surface and Volume Properties
Accessible surface: 491.936	Positive charged surface: 253.638	Negative charged surface: 238.298	Volume: 256.75
Hydrophobic surface: 346.277	Hydrophilic surface: 145.659

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.