MMsINC Database Search


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MMsINC code: MMs02616219

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

OC(=O)C(N)Cc1cc(ccc1)C#N

InChI:

InChI=1/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1301 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.45804	SlogP: 0.512654	Reactive groups: 0

Topological Properties
Globularity: 0.0660834	Sterimol/B1: 2.46481	Sterimol/B2: 2.82143	Sterimol/B3: 3.19298
Sterimol/B4: 6.30529	Sterimol/L: 12.4069

Surface and Volume Properties
Accessible surface: 391.22	Positive charged surface: 213.234	Negative charged surface: 177.986	Volume: 183.5
Hydrophobic surface: 176.01	Hydrophilic surface: 215.21

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.