MMsINC Database Search


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MMsINC code: MMs00783645

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C14H14N2O2/c1-2-18-13-5-3-4-11(10-13)14(17)16-12-6-8-15-9-7-12/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)=64.5081 kcal/mol

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

Topological Properties
Globularity: 0.0163346	Sterimol/B1: 2.48328	Sterimol/B2: 2.84914	Sterimol/B3: 2.93407
Sterimol/B4: 5.97896	Sterimol/L: 16.6784

Surface and Volume Properties
Accessible surface: 487.327	Positive charged surface: 326.123	Negative charged surface: 161.204	Volume: 238
Hydrophobic surface: 402.968	Hydrophilic surface: 84.359

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.