MMsINC Database Search


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MMsINC code: MMs00138639

Type: Neutral
Formula: C₁₄H₁₄N₆

SMILES:

[nH]1nc(nc1Nc1nc(cc(n1)C)C)-c1ccccc1

InChI:

InChI=1/C14H14N6/c1-9-8-10(2)16-13(15-9)18-14-17-12(19-20-14)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.312 kcal/mol

Physical Properties
Molecular Weight: 266.308 g/mol	logS: -5.02248	SlogP: 2.62214	Reactive groups: 0

Topological Properties
Globularity: 0.00490585	Sterimol/B1: 1.969	Sterimol/B2: 2.5123	Sterimol/B3: 2.51588
Sterimol/B4: 6.96049	Sterimol/L: 17.0955

Surface and Volume Properties
Accessible surface: 515.072	Positive charged surface: 319.697	Negative charged surface: 195.375	Volume: 257.875
Hydrophobic surface: 398.783	Hydrophilic surface: 116.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.