MMsINC Database Search


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MMsINC code: MMs00587364

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1C

InChI:

InChI=1/C14H12N2O4/c1-9-7-11(5-6-13(9)17)15-14(18)10-3-2-4-12(8-10)16(19)20/h2-8,17H,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4423 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.94362	SlogP: 2.86112	Reactive groups: 0

Topological Properties
Globularity: 0.0204109	Sterimol/B1: 2.14168	Sterimol/B2: 2.95255	Sterimol/B3: 3.31033
Sterimol/B4: 5.68583	Sterimol/L: 15.8867

Surface and Volume Properties
Accessible surface: 488.767	Positive charged surface: 239.029	Negative charged surface: 249.738	Volume: 244.125
Hydrophobic surface: 326.786	Hydrophilic surface: 161.981

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.