MMsINC Database Search


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MMsINC code: MMs00016205

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(Nc1cc(N)ccc1)C

InChI:

InChI=1/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.231 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.31521	SlogP: 1.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0235621	Sterimol/B1: 2.40216	Sterimol/B2: 2.60372	Sterimol/B3: 3.70488
Sterimol/B4: 4.54058	Sterimol/L: 10.942

Surface and Volume Properties
Accessible surface: 344.656	Positive charged surface: 219.432	Negative charged surface: 125.223	Volume: 151.5
Hydrophobic surface: 231.332	Hydrophilic surface: 113.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.