MMsINC Database Search


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MMsINC code: MMs02659364

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1ncccc1C)c1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-11-6-5-9-15-14(11)16-13(17)10-18-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3671 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.64528	SlogP: 2.40752	Reactive groups: 0

Topological Properties
Globularity: 0.00593783	Sterimol/B1: 1.969	Sterimol/B2: 2.3767	Sterimol/B3: 2.51211
Sterimol/B4: 6.77956	Sterimol/L: 16.1222

Surface and Volume Properties
Accessible surface: 486.99	Positive charged surface: 304.857	Negative charged surface: 182.133	Volume: 239.5
Hydrophobic surface: 424.894	Hydrophilic surface: 62.096

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.