MMsINC Database Search


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MMsINC code: MMs02456738

Type: Ionized
Formula: C₁₄H₁₉N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(c1)CCCC[NH2+]C

InChI:

InChI=1/C14H18N4O2/c1-15-9-3-2-4-12-10-14(17-16-12)11-5-7-13(8-6-11)18(19)20/h5-8,10,15H,2-4,9H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0299 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -3.34037	SlogP: 1.50077	Reactive groups: 0

Topological Properties
Globularity: 0.0434235	Sterimol/B1: 2.50713	Sterimol/B2: 3.4765	Sterimol/B3: 4.01251
Sterimol/B4: 5.0724	Sterimol/L: 19.6111

Surface and Volume Properties
Accessible surface: 552.188	Positive charged surface: 364.93	Negative charged surface: 187.258	Volume: 272.125
Hydrophobic surface: 353.193	Hydrophilic surface: 198.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02456737
NCID-ZINC05373458