MMsINC Database Search


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MMsINC code: MMs00587388

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1cc(C)c(NC(=O)c2cc([N+](=O)[O-])ccc2)c(c1)C

InChI:

InChI=1/C15H14N2O4/c1-9-6-13(18)7-10(2)14(9)16-15(19)11-4-3-5-12(8-11)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)=95.0956 kcal/mol

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

Topological Properties
Globularity: 0.106771	Sterimol/B1: 2.07776	Sterimol/B2: 3.93077	Sterimol/B3: 4.28538
Sterimol/B4: 6.8941	Sterimol/L: 15.8335

Surface and Volume Properties
Accessible surface: 505.857	Positive charged surface: 248.594	Negative charged surface: 257.263	Volume: 261.5
Hydrophobic surface: 346.968	Hydrophilic surface: 158.889

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.