MMsINC Database Search


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

MMsINC code: MMs03031439

Type: Ionized
Formula: C₁₃H₁₈N₃O₂+

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)C[NH3+])cc1

InChI:

InChI=1/C13H17N3O2/c1-18-10-2-3-12-11(6-10)9(8-16-12)4-5-15-13(17)7-14/h2-3,6,8,16H,4-5,7,14H2,1H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3663 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.59973	SlogP: 0.07707	Reactive groups: 0

Topological Properties
Globularity: 0.0309603	Sterimol/B1: 2.53655	Sterimol/B2: 2.79233	Sterimol/B3: 2.79712
Sterimol/B4: 9.01659	Sterimol/L: 13.7047

Surface and Volume Properties
Accessible surface: 503.384	Positive charged surface: 395.884	Negative charged surface: 103.658	Volume: 247.375
Hydrophobic surface: 322.992	Hydrophilic surface: 180.392

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

MMs03031438
PUBCHEM-ZINC03641660