MMsINC Database Search


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MMsINC code: MMs03378682

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

n1c2c(cc(cc2C)C)c(N)c2c1cccc2

InChI:

InChI=1/C15H14N2/c1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)17-15/h3-8H,1-2H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8659 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -4.17537	SlogP: 3.58704	Reactive groups: 0

Topological Properties
Globularity: 0.0115551	Sterimol/B1: 2.51206	Sterimol/B2: 2.51436	Sterimol/B3: 3.34564
Sterimol/B4: 6.28555	Sterimol/L: 13.1904

Surface and Volume Properties
Accessible surface: 439.725	Positive charged surface: 260.777	Negative charged surface: 168.327	Volume: 227.75
Hydrophobic surface: 377.35	Hydrophilic surface: 62.375

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: no related molecules available.