MMsINC Database Search


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MMsINC code: MMs00526642

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C/1NC(=N\C\1=C/c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C17H14N2O/c1-12-6-5-7-13(10-12)11-15-17(20)19-16(18-15)14-8-3-2-4-9-14/h2-11H,1H3,(H,18,19,20)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0235 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.97512	SlogP: 2.91252	Reactive groups: 0

Topological Properties
Globularity: 0.00369442	Sterimol/B1: 2.33872	Sterimol/B2: 2.53095	Sterimol/B3: 4.30414
Sterimol/B4: 6.30154	Sterimol/L: 15.7923

Surface and Volume Properties
Accessible surface: 502.412	Positive charged surface: 269.282	Negative charged surface: 233.13	Volume: 261
Hydrophobic surface: 416.846	Hydrophilic surface: 85.566

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.