MMsINC Database Search


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MMsINC code: MMs00446454

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(Nc1nccc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3347 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.12137	SlogP: 1.34842	Reactive groups: 0

Topological Properties
Globularity: 0.0196104	Sterimol/B1: 2.31408	Sterimol/B2: 2.42322	Sterimol/B3: 2.52027
Sterimol/B4: 5.56342	Sterimol/L: 11.738

Surface and Volume Properties
Accessible surface: 355.457	Positive charged surface: 237.884	Negative charged surface: 117.573	Volume: 152.5
Hydrophobic surface: 285.554	Hydrophilic surface: 69.903

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.