MMsINC Database Search


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MMsINC code: MMs00003941

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=C(CC#N)c1ccc(cc1)C

InChI:

InChI=1/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4939 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.423	SlogP: 2.0914	Reactive groups: 0

Topological Properties
Globularity: 0.019386	Sterimol/B1: 2.37568	Sterimol/B2: 2.51219	Sterimol/B3: 3.34045
Sterimol/B4: 4.23512	Sterimol/L: 13.0112

Surface and Volume Properties
Accessible surface: 366.068	Positive charged surface: 199.307	Negative charged surface: 166.761	Volume: 164.625
Hydrophobic surface: 250.256	Hydrophilic surface: 115.812

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.