MMsINC Database Search


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MMsINC code: MMs00480174

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1cc(ccc1)C(Nc1ccccc1)C#N

InChI:

InChI=1/C13H11N3/c14-9-13(11-5-4-8-15-10-11)16-12-6-2-1-3-7-12/h1-8,10,13,16H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.121 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -2.06847	SlogP: 2.85388	Reactive groups: 0

Topological Properties
Globularity: 0.0754514	Sterimol/B1: 2.46272	Sterimol/B2: 3.5593	Sterimol/B3: 4.04216
Sterimol/B4: 5.4013	Sterimol/L: 13.8752

Surface and Volume Properties
Accessible surface: 432.265	Positive charged surface: 240.998	Negative charged surface: 191.267	Volume: 213
Hydrophobic surface: 345.548	Hydrophilic surface: 86.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.