MMsINC Database Search


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MMsINC code: MMs01481655

Type: Neutral
Formula: C₁₇H₁₆N₆O₂

SMILES:

O(C(=O)c1ccncc1)Cc1nc(nc(n1)N)Nc1ccccc1C

InChI:

InChI=1/C17H16N6O2/c1-11-4-2-3-5-13(11)20-17-22-14(21-16(18)23-17)10-25-15(24)12-6-8-19-9-7-12/h2-9H,10H2,1H3,(H3,18,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.789 kcal/mol

Physical Properties
Molecular Weight: 336.355 g/mol	logS: -3.87866	SlogP: 2.52422	Reactive groups: 0

Topological Properties
Globularity: 0.0621729	Sterimol/B1: 2.20658	Sterimol/B2: 3.51339	Sterimol/B3: 4.6165
Sterimol/B4: 8.36284	Sterimol/L: 18.6699

Surface and Volume Properties
Accessible surface: 606.703	Positive charged surface: 408.914	Negative charged surface: 197.789	Volume: 310.625
Hydrophobic surface: 409.221	Hydrophilic surface: 197.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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.