MMsINC Database Search


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MMsINC code: MMs01503277

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1cc(ccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H12N2O4/c1-9-2-7-12(13(17)8-9)15-14(18)10-3-5-11(6-4-10)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)=90.3035 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -4.25707	SlogP: 2.86112	Reactive groups: 0

Topological Properties
Globularity: 0.0137582	Sterimol/B1: 2.49736	Sterimol/B2: 2.7623	Sterimol/B3: 3.42845
Sterimol/B4: 4.75492	Sterimol/L: 16.6507

Surface and Volume Properties
Accessible surface: 491.802	Positive charged surface: 240.101	Negative charged surface: 251.7	Volume: 244.25
Hydrophobic surface: 329.273	Hydrophilic surface: 162.529

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.