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MMsINC code: MMs01559440

Type: Tautomer
Formula: C₁₉H₁₇N₆O₃+

SMILES:

O=C(Nc1n(nc(c1)C)-c1[nH+]c2c(n1C)cccc2)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C19H16N6O3/c1-12-11-17(21-18(26)13-7-9-14(10-8-13)25(27)28)24(22-12)19-20-15-5-3-4-6-16(15)23(19)2/h3-11H,1-2H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.788 kcal/mol

Physical Properties
Molecular Weight: 377.384 g/mol	logS: -5.81472	SlogP: 3.00622	Reactive groups: 0

Topological Properties
Globularity: 0.0309615	Sterimol/B1: 2.24349	Sterimol/B2: 2.71874	Sterimol/B3: 3.59796
Sterimol/B4: 11.7274	Sterimol/L: 16.2992

Surface and Volume Properties
Accessible surface: 621.785	Positive charged surface: 343.367	Negative charged surface: 278.418	Volume: 344.875
Hydrophobic surface: 446.442	Hydrophilic surface: 175.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01559439
ENAMINE-ZINC04864808