MMsINC Database Search


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MMsINC code: MMs00023731

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C=Nc1ccc(cc1)CC

InChI:

InChI=1/C9H9NO/c1-2-8-3-5-9(6-4-8)10-7-11/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2897 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -2.30433	SlogP: 2.21627	Reactive groups: 1

Topological Properties
Globularity: 0.0683027	Sterimol/B1: 2.09177	Sterimol/B2: 3.16365	Sterimol/B3: 3.43764
Sterimol/B4: 4.41183	Sterimol/L: 12.0085

Surface and Volume Properties
Accessible surface: 342.548	Positive charged surface: 199.027	Negative charged surface: 143.521	Volume: 150.875
Hydrophobic surface: 227.732	Hydrophilic surface: 114.816

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.