MMsINC Database Search


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MMsINC code: MMs00310308

Type: Neutral
Formula: C₁₉H₁₅N₃O₆

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccc([N+](=O)[O-])cc1O)cccc2

InChI:

InChI=1/C19H15N3O6/c1-2-9-21-14-6-4-3-5-12(14)17(24)16(19(21)26)18(25)20-13-8-7-11(22(27)28)10-15(13)23/h2-8,10,23-24H,1,9H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.742 kcal/mol

Physical Properties
Molecular Weight: 381.344 g/mol	logS: -4.71381	SlogP: 2.7408	Reactive groups: 0

Topological Properties
Globularity: 0.0230334	Sterimol/B1: 2.097	Sterimol/B2: 2.3608	Sterimol/B3: 3.45721
Sterimol/B4: 9.3658	Sterimol/L: 17.5531

Surface and Volume Properties
Accessible surface: 591.072	Positive charged surface: 298.229	Negative charged surface: 292.843	Volume: 326
Hydrophobic surface: 331.881	Hydrophilic surface: 259.191

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.