MMsINC Database Search


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MMsINC code: MMs00006152

Type: Neutral
Formula: C₈H₇NO

SMILES:

Oc1ccc(cc1)CC#N

InChI:

InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0437 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -1.43533	SlogP: 1.45825	Reactive groups: 0

Topological Properties
Globularity: 0.08753	Sterimol/B1: 2.42375	Sterimol/B2: 2.42693	Sterimol/B3: 3.84647
Sterimol/B4: 4.82095	Sterimol/L: 10.6154

Surface and Volume Properties
Accessible surface: 321.336	Positive charged surface: 184.89	Negative charged surface: 136.445	Volume: 135.625
Hydrophobic surface: 191.955	Hydrophilic surface: 129.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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.