MMsINC Database Search


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MMsINC code: MMs00269311

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C(=O)CC(C#N)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C14H14N2O2/c1-2-18-14(17)7-10(8-15)12-9-16-13-6-4-3-5-11(12)13/h3-6,9-10,16H,2,7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1749 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.57904	SlogP: 2.72828	Reactive groups: 1

Topological Properties
Globularity: 0.0673454	Sterimol/B1: 2.4292	Sterimol/B2: 4.20825	Sterimol/B3: 4.57546
Sterimol/B4: 5.93284	Sterimol/L: 15.7543

Surface and Volume Properties
Accessible surface: 488.292	Positive charged surface: 283.337	Negative charged surface: 200.107	Volume: 239
Hydrophobic surface: 328.088	Hydrophilic surface: 160.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.