MMsINC Database Search


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MMsINC code: MMs03934709

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

[nH]1c2c(c3c1cccc3)c(nc(c2)C)C

InChI:

InChI=1/C13H12N2/c1-8-7-12-13(9(2)14-8)10-5-3-4-6-11(10)15-12/h3-7,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.057 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.8901	SlogP: 3.33294	Reactive groups: 0

Topological Properties
Globularity: 0.0144018	Sterimol/B1: 2.51196	Sterimol/B2: 2.51212	Sterimol/B3: 3.76733
Sterimol/B4: 5.25851	Sterimol/L: 12.8026

Surface and Volume Properties
Accessible surface: 408.649	Positive charged surface: 235.189	Negative charged surface: 162.276	Volume: 201.625
Hydrophobic surface: 376.455	Hydrophilic surface: 32.194

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.