MMsINC Database Search


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MMsINC code: MMs02668066

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1c2c(nc1Nc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C15H15N3/c1-10-7-8-11(2)14(9-10)18-15-16-12-5-3-4-6-13(12)17-15/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)=63.3743 kcal/mol

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

Topological Properties
Globularity: 0.0112187	Sterimol/B1: 1.97033	Sterimol/B2: 2.19349	Sterimol/B3: 2.49086
Sterimol/B4: 7.66864	Sterimol/L: 14.211

Surface and Volume Properties
Accessible surface: 471.571	Positive charged surface: 292.226	Negative charged surface: 179.344	Volume: 240.375
Hydrophobic surface: 412.301	Hydrophilic surface: 59.27

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.