MMsINC Database Search


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MMsINC code: MMs00112577

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(C)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H14N2O/c1-20-17-18-15(13-8-4-2-5-9-13)12-16(19-17)14-10-6-3-7-11-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7291 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.73022	SlogP: 3.8192	Reactive groups: 0

Topological Properties
Globularity: 0.00404322	Sterimol/B1: 2.37449	Sterimol/B2: 2.3759	Sterimol/B3: 2.5748
Sterimol/B4: 9.55258	Sterimol/L: 14.8826

Surface and Volume Properties
Accessible surface: 505.556	Positive charged surface: 288.634	Negative charged surface: 205.543	Volume: 265.875
Hydrophobic surface: 453.917	Hydrophilic surface: 51.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.