MMsINC Database Search


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MMsINC code: MMs01520011

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1cc(ccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C15H14N2O4/c1-10-2-7-13(14(18)8-10)16-15(19)9-11-3-5-12(6-4-11)17(20)21/h2-8,18H,9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6136 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.31854	SlogP: 2.78999	Reactive groups: 0

Topological Properties
Globularity: 0.0584641	Sterimol/B1: 2.45856	Sterimol/B2: 3.37375	Sterimol/B3: 4.06965
Sterimol/B4: 6.1044	Sterimol/L: 16.2442

Surface and Volume Properties
Accessible surface: 525.581	Positive charged surface: 283.695	Negative charged surface: 241.886	Volume: 261.5
Hydrophobic surface: 362.65	Hydrophilic surface: 162.931

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.