MMsINC Database Search


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MMsINC code: MMs03003362

Type: Ionized
Formula: C₁₁H₁₈N₃O+

SMILES:

O=C(NCCC[NH+](C)C)c1cccnc1

InChI:

InChI=1/C11H17N3O/c1-14(2)8-4-7-13-11(15)10-5-3-6-12-9-10/h3,5-6,9H,4,7-8H2,1-2H3,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9895 kcal/mol

Physical Properties
Molecular Weight: 208.285 g/mol	logS: -0.34814	SlogP: -0.654	Reactive groups: 0

Topological Properties
Globularity: 0.0640622	Sterimol/B1: 1.969	Sterimol/B2: 2.79291	Sterimol/B3: 3.8949
Sterimol/B4: 5.44432	Sterimol/L: 15.5093

Surface and Volume Properties
Accessible surface: 466.507	Positive charged surface: 385.878	Negative charged surface: 80.6286	Volume: 223.125
Hydrophobic surface: 343.863	Hydrophilic surface: 122.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03003361
PUBCHEM-ZINC03160775