MMsINC Database Search


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MMsINC code: MMs02081990

Type: Neutral
Formula: C₁₄H₁₆N₆

SMILES:

n1cnc2n(nnc2c1Nc1c(cc(cc1C)C)C)C

InChI:

InChI=1/C14H16N6/c1-8-5-9(2)11(10(3)6-8)17-13-12-14(16-7-15-13)20(4)19-18-12/h5-7H,1-4H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1155 kcal/mol

Physical Properties
Molecular Weight: 268.324 g/mol	logS: -3.44447	SlogP: 2.78636	Reactive groups: 0

Topological Properties
Globularity: 0.0682485	Sterimol/B1: 3.05364	Sterimol/B2: 3.63313	Sterimol/B3: 3.8286
Sterimol/B4: 5.50204	Sterimol/L: 15.606

Surface and Volume Properties
Accessible surface: 506.909	Positive charged surface: 339.415	Negative charged surface: 167.494	Volume: 260.25
Hydrophobic surface: 396.848	Hydrophilic surface: 110.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.