MMsINC Database Search


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MMsINC code: MMs02892639

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(C)c1ccc(cc1)C=1NC(=O)C(C#N)=C(C=1)C

InChI:

InChI=1/C14H12N2O2/c1-9-7-13(16-14(17)12(9)8-15)10-3-5-11(18-2)6-4-10/h3-7H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0355 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.52478	SlogP: 2.00598	Reactive groups: 0

Topological Properties
Globularity: 0.00855685	Sterimol/B1: 2.24748	Sterimol/B2: 2.3802	Sterimol/B3: 2.51204
Sterimol/B4: 6.54436	Sterimol/L: 16.0843

Surface and Volume Properties
Accessible surface: 456.966	Positive charged surface: 265.423	Negative charged surface: 191.543	Volume: 230.875
Hydrophobic surface: 318.51	Hydrophilic surface: 138.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.