MMsINC Database Search


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MMsINC code: MMs03384051

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

n1c2c(cccc2C)c(N)c2c1c(ccc2)C

InChI:

InChI=1/C15H14N2/c1-9-5-3-7-11-13(16)12-8-4-6-10(2)15(12)17-14(9)11/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)=81.5705 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.86192	SlogP: 3.58704	Reactive groups: 0

Topological Properties
Globularity: 0.0141739	Sterimol/B1: 1.969	Sterimol/B2: 2.10768	Sterimol/B3: 2.51255
Sterimol/B4: 7.69427	Sterimol/L: 12.0697

Surface and Volume Properties
Accessible surface: 432.093	Positive charged surface: 254	Negative charged surface: 167.19	Volume: 226.875
Hydrophobic surface: 370.624	Hydrophilic surface: 61.469

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.