MMsINC Database Search


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MMsINC code: MMs00003731

Type: Neutral
Formula: C₉H₇NO

SMILES:

O=C(CC#N)c1ccccc1

InChI:

InChI=1/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7512 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -1.94908	SlogP: 1.78298	Reactive groups: 0

Topological Properties
Globularity: 0.0150843	Sterimol/B1: 2.37335	Sterimol/B2: 2.37673	Sterimol/B3: 3.537
Sterimol/B4: 4.14341	Sterimol/L: 12.0449

Surface and Volume Properties
Accessible surface: 336.061	Positive charged surface: 173.498	Negative charged surface: 162.564	Volume: 147.125
Hydrophobic surface: 221.958	Hydrophilic surface: 114.103

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.