MMsINC Database Search


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MMsINC code: MMs02696869

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1c2c(nc1Nc1cccc(C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8119 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.66103	SlogP: 3.92334	Reactive groups: 0

Topological Properties
Globularity: 0.00895336	Sterimol/B1: 2.18729	Sterimol/B2: 2.48254	Sterimol/B3: 4.08093
Sterimol/B4: 4.59549	Sterimol/L: 15.1599

Surface and Volume Properties
Accessible surface: 466.08	Positive charged surface: 283.442	Negative charged surface: 182.638	Volume: 241.25
Hydrophobic surface: 406.707	Hydrophilic surface: 59.373

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.