MMsINC Database Search


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MMsINC code: MMs02616225

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

OC(=O)C(N)Cc1ccccc1C#N

InChI:

InChI=1/C10H10N2O2/c11-6-8-4-2-1-3-7(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)=48.4944 kcal/mol

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

Topological Properties
Globularity: 0.0907174	Sterimol/B1: 2.40781	Sterimol/B2: 2.81751	Sterimol/B3: 3.37219
Sterimol/B4: 6.50463	Sterimol/L: 11.7739

Surface and Volume Properties
Accessible surface: 384.122	Positive charged surface: 212.405	Negative charged surface: 171.717	Volume: 182.5
Hydrophobic surface: 187.814	Hydrophilic surface: 196.308

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.