MMsINC Database Search


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MMsINC code: MMs03945671

Type: Neutral
Formula: C₁₀H₁₃N₂O+

SMILES:

OC(C)(C)c1[nH]c2[n+](c1)cccc2

InChI:

InChI=1/C10H12N2O/c1-10(2,13)8-7-12-6-4-3-5-9(12)11-8/h3-7,13H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3231 kcal/mol

Physical Properties
Molecular Weight: 177.227 g/mol	logS: -2.16126	SlogP: 1.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0827751	Sterimol/B1: 2.48856	Sterimol/B2: 2.87644	Sterimol/B3: 4.11767
Sterimol/B4: 4.94736	Sterimol/L: 11.5372

Surface and Volume Properties
Accessible surface: 382.174	Positive charged surface: 268.657	Negative charged surface: 113.517	Volume: 179.5
Hydrophobic surface: 250.289	Hydrophilic surface: 131.885

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