MMsINC Database Search


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MMsINC code: MMs03239064

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

N(=Nc1ccccc1)c1cc2CCN(c2cc1)C

InChI:

InChI=1/C15H15N3/c1-18-10-9-12-11-14(7-8-15(12)18)17-16-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.443 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.38896	SlogP: 4.09427	Reactive groups: 0

Topological Properties
Globularity: 0.011906	Sterimol/B1: 2.41935	Sterimol/B2: 2.53178	Sterimol/B3: 3.01616
Sterimol/B4: 5.62244	Sterimol/L: 16.0135

Surface and Volume Properties
Accessible surface: 486.482	Positive charged surface: 320.436	Negative charged surface: 166.046	Volume: 244.125
Hydrophobic surface: 472.028	Hydrophilic surface: 14.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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.