MMsINC Database Search


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MMsINC code: MMs02189951

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

Oc1cc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)ccc1

InChI:

InChI=1/C15H12N2O4/c18-14-6-2-4-12(10-14)16-15(19)8-7-11-3-1-5-13(9-11)17(20)21/h1-10,18H,(H,16,19)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7839 kcal/mol

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

Topological Properties
Globularity: 0.0147254	Sterimol/B1: 2.39059	Sterimol/B2: 2.48991	Sterimol/B3: 3.17169
Sterimol/B4: 6.11155	Sterimol/L: 17.6859

Surface and Volume Properties
Accessible surface: 518.681	Positive charged surface: 243.039	Negative charged surface: 275.642	Volume: 255.625
Hydrophobic surface: 340.484	Hydrophilic surface: 178.197

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.