MMsINC Database Search


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MMsINC code: MMs02878548

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

OCCN(CCO)c1ccc(\N=C\c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H19N3O4/c21-11-9-19(10-12-22)16-7-3-15(4-8-16)18-13-14-1-5-17(6-2-14)20(23)24/h1-8,13,21-22H,9-12H2/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.482 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.62218	SlogP: 2.1364	Reactive groups: 0

Topological Properties
Globularity: 0.0298483	Sterimol/B1: 2.9412	Sterimol/B2: 3.31569	Sterimol/B3: 3.32642
Sterimol/B4: 5.65144	Sterimol/L: 18.3536

Surface and Volume Properties
Accessible surface: 599.373	Positive charged surface: 375.998	Negative charged surface: 223.375	Volume: 310.5
Hydrophobic surface: 398.167	Hydrophilic surface: 201.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.