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MMsINC code: MMs01242259

Type: Neutral
Formula: C₂₁H₁₇N₄O₃+

SMILES:

O=C(Nc1cc2[nH+]c(n(c2cc1)-c1ccccc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C21H16N4O3/c1-14-22-18-13-15(11-12-20(18)24(14)16-7-3-2-4-8-16)23-21(26)17-9-5-6-10-19(17)25(27)28/h2-13H,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1483 kcal/mol

Physical Properties
Molecular Weight: 373.392 g/mol	logS: -6.25057	SlogP: 3.91352	Reactive groups: 0

Topological Properties
Globularity: 0.0307697	Sterimol/B1: 2.32681	Sterimol/B2: 2.78597	Sterimol/B3: 3.93136
Sterimol/B4: 7.66433	Sterimol/L: 18.7947

Surface and Volume Properties
Accessible surface: 633.53	Positive charged surface: 327.433	Negative charged surface: 306.098	Volume: 347.25
Hydrophobic surface: 479.493	Hydrophilic surface: 154.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01242260
ENAMINE-ZINC01510400