MMsINC Database Search


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MMsINC code: MMs01293286

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1nc(ccc1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C17H14N2/c1-13-7-9-15(10-8-13)17-12-11-16(18-19-17)14-5-3-2-4-6-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0479 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -5.38384	SlogP: 4.11902	Reactive groups: 0

Topological Properties
Globularity: 0.00249701	Sterimol/B1: 2.10248	Sterimol/B2: 2.512	Sterimol/B3: 3.69008
Sterimol/B4: 3.79184	Sterimol/L: 17.2327

Surface and Volume Properties
Accessible surface: 494.654	Positive charged surface: 244.056	Negative charged surface: 239.977	Volume: 255.875
Hydrophobic surface: 452.259	Hydrophilic surface: 42.395

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.