MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00291154

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC([NH2+]C(C2)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8908 kcal/mol

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

Topological Properties
Globularity: 0.0690522	Sterimol/B1: 2.37368	Sterimol/B2: 2.57769	Sterimol/B3: 3.80433
Sterimol/B4: 7.28515	Sterimol/L: 13.3608

Surface and Volume Properties
Accessible surface: 460.586	Positive charged surface: 285.93	Negative charged surface: 174.656	Volume: 233.625
Hydrophobic surface: 308.281	Hydrophilic surface: 152.305

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:

MMs00291153
ASINEX-ZINC03877866