MMsINC Database Search


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MMsINC code: MMs00587394

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1c(cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C)C

InChI:

InChI=1/C15H14N2O4/c1-9-7-12(8-10(2)14(9)18)16-15(19)11-3-5-13(6-4-11)17(20)21/h3-8,18H,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1175 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.10409	SlogP: 3.16954	Reactive groups: 0

Topological Properties
Globularity: 0.0192067	Sterimol/B1: 2.13509	Sterimol/B2: 2.22495	Sterimol/B3: 3.048
Sterimol/B4: 6.99357	Sterimol/L: 16.3321

Surface and Volume Properties
Accessible surface: 512.933	Positive charged surface: 262.696	Negative charged surface: 250.238	Volume: 261.5
Hydrophobic surface: 359.411	Hydrophilic surface: 153.522

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.