MMsINC Database Search


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MMsINC code: MMs02236628

Type: Neutral
Formula: C₁₉H₁₅N₂O₄+

SMILES:

O(C)c1cc2c(cc1OC)cc[n+]1c3c(cc([N+](=O)[O-])cc3)ccc12

InChI:

InChI=1/C19H15N2O4/c1-24-18-10-12-7-8-20-16-6-4-14(21(22)23)9-13(16)3-5-17(20)15(12)11-19(18)25-2/h3-11H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.894 kcal/mol

Physical Properties
Molecular Weight: 335.339 g/mol	logS: -6.04561	SlogP: 3.6571	Reactive groups: 0

Topological Properties
Globularity: 0.00516115	Sterimol/B1: 2.37372	Sterimol/B2: 2.38469	Sterimol/B3: 2.7317
Sterimol/B4: 7.49548	Sterimol/L: 17.4325

Surface and Volume Properties
Accessible surface: 557.788	Positive charged surface: 326.39	Negative charged surface: 213.774	Volume: 304.125
Hydrophobic surface: 427.848	Hydrophilic surface: 129.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.