MMsINC Database Search


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MMsINC code: MMs00589135

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(NC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7601 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.51473	SlogP: 3.2614	Reactive groups: 0

Topological Properties
Globularity: 0.00498892	Sterimol/B1: 2.317	Sterimol/B2: 2.42406	Sterimol/B3: 2.43825
Sterimol/B4: 10.063	Sterimol/L: 13.6406

Surface and Volume Properties
Accessible surface: 497.493	Positive charged surface: 294.09	Negative charged surface: 192.026	Volume: 260.375
Hydrophobic surface: 434.887	Hydrophilic surface: 62.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.