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MMsINC code: MMs02849893

Type: Ionized
Formula: C₁₁H₁₆N₃O+

SMILES:

Oc1cc2c([nH]cc2CC(N)C[NH3+])cc1

InChI:

InChI=1/C11H15N3O/c12-5-8(13)3-7-6-14-11-2-1-9(15)4-10(7)11/h1-2,4,6,8,14-15H,3,5,12-13H2/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2275 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -0.70619	SlogP: -0.01483	Reactive groups: 0

Topological Properties
Globularity: 0.0811616	Sterimol/B1: 2.72842	Sterimol/B2: 3.45647	Sterimol/B3: 3.9464
Sterimol/B4: 5.4881	Sterimol/L: 12.4529

Surface and Volume Properties
Accessible surface: 424.616	Positive charged surface: 314.281	Negative charged surface: 107.317	Volume: 207.625
Hydrophobic surface: 223.76	Hydrophilic surface: 200.856

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02849892
PUBCHEM-ZINC02012150