MMsINC Database Search


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MMsINC code: MMs01614468

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cc[n+]([O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.53 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -0.84972	SlogP: -1.3194	Reactive groups: 0

Topological Properties
Globularity: 0.0916324	Sterimol/B1: 3.35285	Sterimol/B2: 3.4207	Sterimol/B3: 3.45928
Sterimol/B4: 4.5983	Sterimol/L: 15.4547

Surface and Volume Properties
Accessible surface: 465.746	Positive charged surface: 307.311	Negative charged surface: 158.435	Volume: 237.25
Hydrophobic surface: 343.216	Hydrophilic surface: 122.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01614467
ENAMINE-ZINC05446239