MMsINC Database Search


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MMsINC code: MMs02203996

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1ccccc1\C=N\Nc1cc(ccc1)C

InChI:

InChI=1/C13H13N3/c1-11-5-4-7-12(9-11)16-15-10-13-6-2-3-8-14-13/h2-10,16H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7586 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -2.37561	SlogP: 2.83602	Reactive groups: 0

Topological Properties
Globularity: 0.00336106	Sterimol/B1: 2.10439	Sterimol/B2: 2.51229	Sterimol/B3: 3.02948
Sterimol/B4: 5.22954	Sterimol/L: 15.6242

Surface and Volume Properties
Accessible surface: 464.877	Positive charged surface: 296.017	Negative charged surface: 168.86	Volume: 221
Hydrophobic surface: 404.088	Hydrophilic surface: 60.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.