MMsINC Database Search


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MMsINC code: MMs01925152

Type: Neutral
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=C(NC(C)(C)C)C[n+]1ccccc1\C=N\O

InChI:

InChI=1/C12H17N3O2/c1-12(2,3)14-11(16)9-15-7-5-4-6-10(15)8-13-17/h4-8H,9H2,1-3H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3988 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -1.12481	SlogP: 0.9633	Reactive groups: 0

Topological Properties
Globularity: 0.120252	Sterimol/B1: 2.28853	Sterimol/B2: 3.33937	Sterimol/B3: 4.47037
Sterimol/B4: 7.37935	Sterimol/L: 13.1237

Surface and Volume Properties
Accessible surface: 473.719	Positive charged surface: 317.233	Negative charged surface: 156.486	Volume: 239.5
Hydrophobic surface: 286.412	Hydrophilic surface: 187.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.