MMsINC Database Search


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MMsINC code: MMs02814375

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1c2c(nc1-c1ccccc1NCC)cccc2

InChI:

InChI=1/C15H15N3/c1-2-16-12-8-4-3-7-11(12)15-17-13-9-5-6-10-14(13)18-15/h3-10,16H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4953 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.61391	SlogP: 3.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0113778	Sterimol/B1: 2.21583	Sterimol/B2: 2.42739	Sterimol/B3: 2.44792
Sterimol/B4: 9.0064	Sterimol/L: 13.5842

Surface and Volume Properties
Accessible surface: 475.96	Positive charged surface: 298.85	Negative charged surface: 177.11	Volume: 240.5
Hydrophobic surface: 418.083	Hydrophilic surface: 57.877

Pharmacophoric Properties
Hydrogen bond donors: 3	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.