MMsINC Database Search


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MMsINC code: MMs02399281

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C1c2c(CC1N)cccc2

InChI:

InChI=1/C9H9NO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8H,5,10H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4789 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.56502	SlogP: 0.75267	Reactive groups: 0

Topological Properties
Globularity: 0.0552078	Sterimol/B1: 2.65502	Sterimol/B2: 2.91109	Sterimol/B3: 3.24082
Sterimol/B4: 4.86635	Sterimol/L: 10.1088

Surface and Volume Properties
Accessible surface: 335.758	Positive charged surface: 203.494	Negative charged surface: 132.264	Volume: 147.25
Hydrophobic surface: 229.08	Hydrophilic surface: 106.678

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.