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MMsINC code: MMs03313916

Type: Ionized
Formula: C₁₂H₁₉N₃O+2

SMILES:

O(CC[NH3+])c1cc2c([nH]cc2CC[NH3+])cc1

InChI:

InChI=1/C12H17N3O/c13-4-3-9-8-15-12-2-1-10(7-11(9)12)16-6-5-14/h1-2,7-8,15H,3-6,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3419 kcal/mol

Physical Properties
Molecular Weight: 221.304 g/mol	logS: -1.09413	SlogP: -0.42703	Reactive groups: 0

Topological Properties
Globularity: 0.0449928	Sterimol/B1: 2.77233	Sterimol/B2: 3.16727	Sterimol/B3: 3.41872
Sterimol/B4: 6.36486	Sterimol/L: 13.821

Surface and Volume Properties
Accessible surface: 483.964	Positive charged surface: 397.122	Negative charged surface: 81.5577	Volume: 232.875
Hydrophobic surface: 274.741	Hydrophilic surface: 209.223

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:

MMs03313915
PUBCHEM-ZINC05582991