MMsINC Database Search


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MMsINC code: MMs02252128

Type: Ionized
Formula: C₁₂H₁₆N₃O+

SMILES:

O(C)c1cc2c([nH]c(C)c2CC(=[NH2+])N)cc1

InChI:

InChI=1/C12H15N3O/c1-7-9(6-12(13)14)10-5-8(16-2)3-4-11(10)15-7/h3-5,15H,6H2,1-2H3,(H3,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8689 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -2.52851	SlogP: 0.14369	Reactive groups: 1

Topological Properties
Globularity: 0.0694125	Sterimol/B1: 2.22466	Sterimol/B2: 3.12437	Sterimol/B3: 3.33636
Sterimol/B4: 6.21821	Sterimol/L: 12.7323

Surface and Volume Properties
Accessible surface: 445.501	Positive charged surface: 334.706	Negative charged surface: 107.813	Volume: 222.5
Hydrophobic surface: 295.474	Hydrophilic surface: 150.027

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

MMs02252127
NCID-ZINC01598643