MMsINC Database Search


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MMsINC code: MMs00010801

Type: Neutral
Formula: C₈H₇NO

SMILES:

O(CC#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9896 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -1.81263	SlogP: 1.58898	Reactive groups: 0

Topological Properties
Globularity: 0.0166268	Sterimol/B1: 2.37387	Sterimol/B2: 2.37623	Sterimol/B3: 3.49703
Sterimol/B4: 4.2511	Sterimol/L: 11.8057

Surface and Volume Properties
Accessible surface: 329.02	Positive charged surface: 180.114	Negative charged surface: 148.906	Volume: 137.875
Hydrophobic surface: 224.38	Hydrophilic surface: 104.64

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.