MMsINC Database Search


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MMsINC code: MMs02294087

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=Cc1nc(cc(c1)C)C

InChI:

InChI=1/C8H9NO/c1-6-3-7(2)9-8(4-6)5-10/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.877 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.07308	SlogP: 1.51094	Reactive groups: 1

Topological Properties
Globularity: 0.0432398	Sterimol/B1: 2.41576	Sterimol/B2: 2.51209	Sterimol/B3: 2.51529
Sterimol/B4: 6.98927	Sterimol/L: 9.44354

Surface and Volume Properties
Accessible surface: 331.587	Positive charged surface: 207.023	Negative charged surface: 124.563	Volume: 140.125
Hydrophobic surface: 251.206	Hydrophilic surface: 80.381

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

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Ions/Tautomers related molecules: no related molecules available.