MMsINC Database Search


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MMsINC code: MMs02805123

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=C(Cc1ccc(cc1)C#N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4435 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.10955	SlogP: 1.68975	Reactive groups: 1

Topological Properties
Globularity: 0.0700954	Sterimol/B1: 2.85201	Sterimol/B2: 3.30515	Sterimol/B3: 3.63
Sterimol/B4: 3.63025	Sterimol/L: 12.902

Surface and Volume Properties
Accessible surface: 367.91	Positive charged surface: 208.66	Negative charged surface: 159.25	Volume: 165.5
Hydrophobic surface: 256.717	Hydrophilic surface: 111.193

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.