MMsINC Database Search


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MMsINC code: MMs00010253

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C=Nc1c(cccc1C)C

InChI:

InChI=1/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2731 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.63613	SlogP: 2.27074	Reactive groups: 1

Topological Properties
Globularity: 0.0857263	Sterimol/B1: 2.52691	Sterimol/B2: 3.36831	Sterimol/B3: 4.54654
Sterimol/B4: 5.35879	Sterimol/L: 9.52535

Surface and Volume Properties
Accessible surface: 339.389	Positive charged surface: 187.669	Negative charged surface: 151.72	Volume: 151.625
Hydrophobic surface: 261.914	Hydrophilic surface: 77.475

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.