MMsINC Database Search


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MMsINC code: MMs02609651

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1c(cc(nc1Nc1c(cccc1C)C)C)C

InChI:

InChI=1/C14H17N3/c1-9-6-5-7-10(2)13(9)17-14-15-11(3)8-12(4)16-14/h5-8H,1-4H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6782 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.45752	SlogP: 3.45388	Reactive groups: 0

Topological Properties
Globularity: 0.150378	Sterimol/B1: 2.22279	Sterimol/B2: 3.13653	Sterimol/B3: 5.25792
Sterimol/B4: 6.28031	Sterimol/L: 12.9361

Surface and Volume Properties
Accessible surface: 467.312	Positive charged surface: 298.038	Negative charged surface: 169.273	Volume: 240.125
Hydrophobic surface: 436.525	Hydrophilic surface: 30.787

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.