MMsINC Database Search


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MMsINC code: MMs01424085

Type: Neutral
Formula: C₁₄H₁₂N₄O₄

SMILES:

O=C1N(CC(=O)Nc2ccccc2C#N)C(=O)N(CC)C1=O

InChI:

InChI=1/C14H12N4O4/c1-2-17-12(20)13(21)18(14(17)22)8-11(19)16-10-6-4-3-5-9(10)7-15/h3-6H,2,8H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5183 kcal/mol

Physical Properties
Molecular Weight: 300.274 g/mol	logS: -2.99038	SlogP: 0.307484	Reactive groups: 0

Topological Properties
Globularity: 0.0723683	Sterimol/B1: 2.75081	Sterimol/B2: 4.89903	Sterimol/B3: 4.94099
Sterimol/B4: 5.38693	Sterimol/L: 15.7191

Surface and Volume Properties
Accessible surface: 527.725	Positive charged surface: 285.307	Negative charged surface: 242.417	Volume: 262.875
Hydrophobic surface: 278.305	Hydrophilic surface: 249.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.