MMsINC Database Search


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MMsINC code: MMs00606418

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.939 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.47432	SlogP: 2.7326	Reactive groups: 0

Topological Properties
Globularity: 0.0160321	Sterimol/B1: 2.53612	Sterimol/B2: 2.7165	Sterimol/B3: 3.30373
Sterimol/B4: 4.76547	Sterimol/L: 16.398

Surface and Volume Properties
Accessible surface: 479.052	Positive charged surface: 323.486	Negative charged surface: 155.566	Volume: 239.125
Hydrophobic surface: 395.475	Hydrophilic surface: 83.577

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.