MMsINC Database Search


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MMsINC code: MMs00291164

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1N1CC([NH2+]C(C1)C)C

InChI:

InChI=1/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-5-3-4-6-12(11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.776 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.64833	SlogP: 0.7552	Reactive groups: 0

Topological Properties
Globularity: 0.206315	Sterimol/B1: 2.80768	Sterimol/B2: 2.89837	Sterimol/B3: 4.67266
Sterimol/B4: 5.92934	Sterimol/L: 12.3216

Surface and Volume Properties
Accessible surface: 439.261	Positive charged surface: 280.388	Negative charged surface: 158.872	Volume: 234.875
Hydrophobic surface: 312.635	Hydrophilic surface: 126.626

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

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:

MMs00291163
ASINEX-ZINC03877873