MMsINC Database Search


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MMsINC code: MMs00853856

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

[nH]1c2c(c3c1cccc3)C(CN=C2C)C

InChI:

InChI=1/C13H14N2/c1-8-7-14-9(2)13-12(8)10-5-3-4-6-11(10)15-13/h3-6,8,15H,7H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1353 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.62038	SlogP: 3.094	Reactive groups: 0

Topological Properties
Globularity: 0.0961186	Sterimol/B1: 2.02379	Sterimol/B2: 2.35586	Sterimol/B3: 4.70399
Sterimol/B4: 6.73804	Sterimol/L: 11.7073

Surface and Volume Properties
Accessible surface: 410.726	Positive charged surface: 262.101	Negative charged surface: 143.506	Volume: 208.875
Hydrophobic surface: 350.562	Hydrophilic surface: 60.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.