MMsINC Database Search


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MMsINC code: MMs00111503

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16N2O4/c1-2-25-18-11-10-14(12-17(18)21(23)24)19(22)20-16-9-5-7-13-6-3-4-8-15(13)16/h3-12H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.724 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -6.40057	SlogP: 4.399	Reactive groups: 0

Topological Properties
Globularity: 0.0171468	Sterimol/B1: 2.61546	Sterimol/B2: 3.173	Sterimol/B3: 3.66534
Sterimol/B4: 7.00199	Sterimol/L: 17.347

Surface and Volume Properties
Accessible surface: 578.294	Positive charged surface: 296.45	Negative charged surface: 271.52	Volume: 310.125
Hydrophobic surface: 446.182	Hydrophilic surface: 132.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.