MMsINC Database Search


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MMsINC code: MMs01232666

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4C)CC)cccc2

InChI:

InChI=1/C17H15N3/c1-3-20-16-11(2)7-6-8-12(16)15-17(20)19-14-10-5-4-9-13(14)18-15/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6833 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.88077	SlogP: 4.33242	Reactive groups: 0

Topological Properties
Globularity: 0.0292269	Sterimol/B1: 2.0516	Sterimol/B2: 2.49877	Sterimol/B3: 3.80216
Sterimol/B4: 8.15308	Sterimol/L: 14.1065

Surface and Volume Properties
Accessible surface: 486.951	Positive charged surface: 290.571	Negative charged surface: 190.673	Volume: 262.25
Hydrophobic surface: 426.043	Hydrophilic surface: 60.908

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.