MMsINC Database Search


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MMsINC code: MMs01869850

Type: Neutral
Formula: C₁₇H₁₆N₈

SMILES:

n1n(c(C)c(\C=N\NC2=Nn3c(nnc3)C=C2)c1C)-c1ccccc1

InChI:

InChI=1/C17H16N8/c1-12-15(13(2)25(22-12)14-6-4-3-5-7-14)10-18-20-16-8-9-17-21-19-11-24(17)23-16/h3-11H,1-2H3,(H,20,23)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.6 kcal/mol

Physical Properties
Molecular Weight: 332.371 g/mol	logS: -3.50452	SlogP: 1.89274	Reactive groups: 0

Topological Properties
Globularity: 0.0142281	Sterimol/B1: 2.61515	Sterimol/B2: 2.63069	Sterimol/B3: 2.97423
Sterimol/B4: 6.26761	Sterimol/L: 18.9739

Surface and Volume Properties
Accessible surface: 588.879	Positive charged surface: 344.774	Negative charged surface: 244.105	Volume: 312.75
Hydrophobic surface: 458.698	Hydrophilic surface: 130.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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.