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MMsINC code: MMs02166447

Type: Ionized
Formula: C₁₈H₂₀N₅O₅+

SMILES:

O1c2cc(NC(=O)C[NH+]3CCN(CC3)c3ncc([N+](=O)[O-])cc3)ccc2OC1

InChI:

InChI=1/C18H19N5O5/c24-18(20-13-1-3-15-16(9-13)28-12-27-15)11-21-5-7-22(8-6-21)17-4-2-14(10-19-17)23(25)26/h1-4,9-10H,5-8,11-12H2,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.602 kcal/mol

Physical Properties
Molecular Weight: 386.388 g/mol	logS: -3.12951	SlogP: 0.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0362365	Sterimol/B1: 2.6294	Sterimol/B2: 3.62531	Sterimol/B3: 4.45386
Sterimol/B4: 4.81172	Sterimol/L: 22.1265

Surface and Volume Properties
Accessible surface: 639.828	Positive charged surface: 427.642	Negative charged surface: 212.186	Volume: 346.375
Hydrophobic surface: 422.728	Hydrophilic surface: 217.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02166446
MAYBRIDGE-ZINC04324247