MMsINC Database Search


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MMsINC code: MMs03261544

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1nn(c2cc(C)c(cc12)C)Cc1ccc(cc1)C

InChI:

InChI=1/C16H17N3/c1-11-4-6-14(7-5-11)10-19-16-9-13(3)12(2)8-15(16)17-18-19/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6457 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.24033	SlogP: 3.67126	Reactive groups: 0

Topological Properties
Globularity: 0.107518	Sterimol/B1: 2.47179	Sterimol/B2: 2.51697	Sterimol/B3: 4.94625
Sterimol/B4: 6.47819	Sterimol/L: 14.5696

Surface and Volume Properties
Accessible surface: 498.621	Positive charged surface: 278.216	Negative charged surface: 220.405	Volume: 261.625
Hydrophobic surface: 429.713	Hydrophilic surface: 68.908

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.