MMsINC Database Search


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MMsINC code: MMs03460680

Type: Ionized
Formula: C₁₇H₁₉N₄O₂+

SMILES:

O=[N+]([O-])c1cc2nc3c(cccc3)c(NCC[NH+](C)C)c2cc1

InChI:

InChI=1/C17H18N4O2/c1-20(2)10-9-18-17-13-5-3-4-6-15(13)19-16-11-12(21(22)23)7-8-14(16)17/h3-8,11H,9-10H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.137 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -4.28029	SlogP: 1.8526	Reactive groups: 0

Topological Properties
Globularity: 0.0591566	Sterimol/B1: 3.17729	Sterimol/B2: 3.39652	Sterimol/B3: 5.82289
Sterimol/B4: 7.9589	Sterimol/L: 13.76

Surface and Volume Properties
Accessible surface: 562.804	Positive charged surface: 356.749	Negative charged surface: 197.94	Volume: 303
Hydrophobic surface: 377.646	Hydrophilic surface: 185.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03460679
PUBCHEM-ZINC05957894