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MMsINC code: MMs03500171

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

[nH]1c(\C=C\CC2=NC(C=C2C)=C)c(cc1C)C

InChI:

InChI=1/C15H18N2/c1-10-8-12(3)16-14(10)6-5-7-15-11(2)9-13(4)17-15/h5,7-9,17H,3,6H2,1-2,4H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6673 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -2.47569	SlogP: 3.94944	Reactive groups: 1

Topological Properties
Globularity: 0.0688718	Sterimol/B1: 2.16034	Sterimol/B2: 2.54267	Sterimol/B3: 4.54727
Sterimol/B4: 7.41555	Sterimol/L: 14.0914

Surface and Volume Properties
Accessible surface: 515.751	Positive charged surface: 321.468	Negative charged surface: 194.283	Volume: 251.875
Hydrophobic surface: 432.997	Hydrophilic surface: 82.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03500172
PUBCHEM-ZINC06025168