MMsINC Database Search


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MMsINC code: MMs02170298

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1

InChI:

InChI=1/C15H14N2O4/c18-15(19)13-10-12(17(20)21)6-7-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9909 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -3.77034	SlogP: 2.94757	Reactive groups: 0

Topological Properties
Globularity: 0.0546352	Sterimol/B1: 3.59797	Sterimol/B2: 3.76101	Sterimol/B3: 4.29473
Sterimol/B4: 6.01705	Sterimol/L: 16.3008

Surface and Volume Properties
Accessible surface: 520.16	Positive charged surface: 264.302	Negative charged surface: 255.859	Volume: 260.125
Hydrophobic surface: 344.377	Hydrophilic surface: 175.783

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02170299
MAYBRIDGE-ZINC04347972