MMsINC Database Search


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MMsINC code: MMs02770406

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

n12CC(CNc1nnc2-c1ccccc1)(C)C

InChI:

InChI=1/C13H16N4/c1-13(2)8-14-12-16-15-11(17(12)9-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7975 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -3.7154	SlogP: 2.6632	Reactive groups: 0

Topological Properties
Globularity: 0.0861261	Sterimol/B1: 2.09373	Sterimol/B2: 3.98095	Sterimol/B3: 4.87485
Sterimol/B4: 4.96579	Sterimol/L: 12.5566

Surface and Volume Properties
Accessible surface: 433.221	Positive charged surface: 273.357	Negative charged surface: 159.865	Volume: 227.875
Hydrophobic surface: 312.78	Hydrophilic surface: 120.441

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.