MMsINC Database Search


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MMsINC code: MMs02748294

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1c2c(c(Nc3ccccc3)cc1C)c(N)ccc2C

InChI:

InChI=1/C17H17N3/c1-11-8-9-14(18)16-15(10-12(2)19-17(11)16)20-13-6-4-3-5-7-13/h3-10H,18H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.261 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.78848	SlogP: 4.17744	Reactive groups: 0

Topological Properties
Globularity: 0.146015	Sterimol/B1: 3.74762	Sterimol/B2: 4.05955	Sterimol/B3: 4.23447
Sterimol/B4: 6.85003	Sterimol/L: 13.5981

Surface and Volume Properties
Accessible surface: 497.159	Positive charged surface: 317.233	Negative charged surface: 177.153	Volume: 268
Hydrophobic surface: 440.918	Hydrophilic surface: 56.241

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