MMsINC Database Search


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MMsINC code: MMs01347811

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)CC#N

InChI:

InChI=1/C11H12N2O2/c1-6-10(8(3)14)7(2)13-11(6)9(15)4-5-12/h13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9316 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.33135	SlogP: 1.93052	Reactive groups: 0

Topological Properties
Globularity: 0.067422	Sterimol/B1: 1.969	Sterimol/B2: 2.9892	Sterimol/B3: 3.40824
Sterimol/B4: 7.20439	Sterimol/L: 13.3238

Surface and Volume Properties
Accessible surface: 420.485	Positive charged surface: 240.577	Negative charged surface: 179.908	Volume: 201.25
Hydrophobic surface: 252.03	Hydrophilic surface: 168.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.