MMsINC Database Search


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MMsINC code: MMs03000783

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c(nc(NCc2ccccc2)cc1C)-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-14-12-17(19-13-15-8-4-2-5-9-15)21-18(20-14)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2255 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.16241	SlogP: 4.33052	Reactive groups: 0

Topological Properties
Globularity: 0.04455	Sterimol/B1: 1.98757	Sterimol/B2: 3.61497	Sterimol/B3: 3.62071
Sterimol/B4: 9.33382	Sterimol/L: 16.7153

Surface and Volume Properties
Accessible surface: 556.788	Positive charged surface: 328.902	Negative charged surface: 222.575	Volume: 287.875
Hydrophobic surface: 506.315	Hydrophilic surface: 50.473

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.