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MMsINC code: MMs01531546

Type: Neutral
Formula: C₂₁H₁₇N₄O₃+

SMILES:

Oc1c2ncccc2ccc1C(Nc1[nH+]cccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H16N4O3/c26-21-17(11-8-14-4-3-13-23-20(14)21)19(24-18-5-1-2-12-22-18)15-6-9-16(10-7-15)25(27)28/h1-13,19,26H,(H,22,24)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1266 kcal/mol

Physical Properties
Molecular Weight: 373.392 g/mol	logS: -4.76269	SlogP: 3.9597	Reactive groups: 0

Topological Properties
Globularity: 0.205656	Sterimol/B1: 2.75812	Sterimol/B2: 3.54007	Sterimol/B3: 5.31258
Sterimol/B4: 9.73534	Sterimol/L: 15.1047

Surface and Volume Properties
Accessible surface: 614.837	Positive charged surface: 357.546	Negative charged surface: 252.37	Volume: 348.25
Hydrophobic surface: 428.549	Hydrophilic surface: 186.288

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

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

MMs01531547
ENAMINE-ZINC04138544