MMsINC Database Search


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MMsINC code: MMs00088919

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1cccnc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3342 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.33402	SlogP: 2.40752	Reactive groups: 0

Topological Properties
Globularity: 0.0155423	Sterimol/B1: 2.00944	Sterimol/B2: 2.37011	Sterimol/B3: 2.88331
Sterimol/B4: 6.6198	Sterimol/L: 16.2657

Surface and Volume Properties
Accessible surface: 485.248	Positive charged surface: 323.73	Negative charged surface: 161.518	Volume: 238
Hydrophobic surface: 421.945	Hydrophilic surface: 63.303

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.