MMsINC Database Search


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MMsINC code: MMs02631382

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC(=O)NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C14H14N2O2/c17-14(11-18-13-6-2-1-3-7-13)16-10-12-5-4-8-15-9-12/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3097 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.11759	SlogP: 2.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0376489	Sterimol/B1: 3.3005	Sterimol/B2: 3.52363	Sterimol/B3: 3.7007
Sterimol/B4: 4.89784	Sterimol/L: 16.7201

Surface and Volume Properties
Accessible surface: 500.013	Positive charged surface: 323.791	Negative charged surface: 176.221	Volume: 238.875
Hydrophobic surface: 417.733	Hydrophilic surface: 82.28

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.