MMsINC Database Search


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

MMsINC code: MMs03232132

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=CN(C(C)(C)C)c1cccnc1

InChI:

InChI=1/C10H14N2O/c1-10(2,3)12(8-13)9-5-4-6-11-7-9/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9672 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.10075	SlogP: 1.8429	Reactive groups: 0

Topological Properties
Globularity: 0.285433	Sterimol/B1: 2.30562	Sterimol/B2: 3.21208	Sterimol/B3: 4.72705
Sterimol/B4: 5.06386	Sterimol/L: 10.703

Surface and Volume Properties
Accessible surface: 370.316	Positive charged surface: 249.748	Negative charged surface: 120.568	Volume: 188.375
Hydrophobic surface: 256.877	Hydrophilic surface: 113.439

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

Ions/Tautomers related molecules: no related molecules available.