MMsINC Database Search


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MMsINC code: MMs01978194

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(N)c1cnc(cc1C)C

InChI:

InChI=1/C8H10N2O/c1-5-3-6(2)10-4-7(5)8(9)11/h3-4H,1-2H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3068 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.16617	SlogP: 0.79734	Reactive groups: 0

Topological Properties
Globularity: 0.0280533	Sterimol/B1: 2.21898	Sterimol/B2: 2.50391	Sterimol/B3: 2.50964
Sterimol/B4: 6.15605	Sterimol/L: 10.6631

Surface and Volume Properties
Accessible surface: 334.345	Positive charged surface: 226.099	Negative charged surface: 108.246	Volume: 151.625
Hydrophobic surface: 229.246	Hydrophilic surface: 105.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.