MMsINC Database Search


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MMsINC code: MMs02819545

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1cc(n(C(C)c2ccccc2)c1C)C#N

InChI:

InChI=1/C13H13N3/c1-10(12-6-4-3-5-7-12)16-11(2)15-9-13(16)8-14/h3-7,9-10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.083 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -2.47436	SlogP: 2.768	Reactive groups: 0

Topological Properties
Globularity: 0.284902	Sterimol/B1: 2.47831	Sterimol/B2: 3.22953	Sterimol/B3: 4.30062
Sterimol/B4: 7.2384	Sterimol/L: 11.3298

Surface and Volume Properties
Accessible surface: 415.942	Positive charged surface: 250.712	Negative charged surface: 165.231	Volume: 218
Hydrophobic surface: 323.127	Hydrophilic surface: 92.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.