MMsINC Database Search


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MMsINC code: MMs03249403

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(CCc1ccccc1)C

InChI:

InChI=1/C16H17N3/c1-13(11-12-14-7-3-2-4-8-14)19-16-10-6-5-9-15(16)17-18-19/h2-10,13H,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5075 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.40902	SlogP: 3.72057	Reactive groups: 0

Topological Properties
Globularity: 0.0972565	Sterimol/B1: 1.97329	Sterimol/B2: 2.59054	Sterimol/B3: 4.79471
Sterimol/B4: 6.94554	Sterimol/L: 15.5628

Surface and Volume Properties
Accessible surface: 507.007	Positive charged surface: 274.848	Negative charged surface: 232.159	Volume: 261.75
Hydrophobic surface: 433.902	Hydrophilic surface: 73.105

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.