MMsINC Database Search


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MMsINC code: MMs01269162

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccncc1)n(nc2C)C)CC

InChI:

InChI=1/C16H16N4O2/c1-4-22-16(21)12-9-13(11-5-7-17-8-6-11)18-15-14(12)10(2)19-20(15)3/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.139 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.6999	SlogP: 2.87462	Reactive groups: 0

Topological Properties
Globularity: 0.0299469	Sterimol/B1: 2.55138	Sterimol/B2: 3.52161	Sterimol/B3: 3.56536
Sterimol/B4: 9.16021	Sterimol/L: 14.4537

Surface and Volume Properties
Accessible surface: 545.841	Positive charged surface: 395.467	Negative charged surface: 139.528	Volume: 284.5
Hydrophobic surface: 453.185	Hydrophilic surface: 92.656

Pharmacophoric Properties
Hydrogen bond donors: 0	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.