MMsINC Database Search


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MMsINC code: MMs00480165

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=CNC(C)c1ncccc1

InChI:

InChI=1/C8H10N2O/c1-7(10-6-11)8-4-2-3-5-9-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.49 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -0.64928	SlogP: 0.9841	Reactive groups: 0

Topological Properties
Globularity: 0.196962	Sterimol/B1: 2.43081	Sterimol/B2: 2.67944	Sterimol/B3: 4.49854
Sterimol/B4: 4.84078	Sterimol/L: 10.892

Surface and Volume Properties
Accessible surface: 351.019	Positive charged surface: 243.933	Negative charged surface: 107.086	Volume: 153.5
Hydrophobic surface: 246.156	Hydrophilic surface: 104.863

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

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.