MMsINC Database Search


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MMsINC code: MMs03009886

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1cccnc1)n(nc2C)C)CC

InChI:

InChI=1/C16H16N4O2/c1-4-22-16(21)12-8-13(11-6-5-7-17-9-11)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)=83.9994 kcal/mol

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

Topological Properties
Globularity: 0.028364	Sterimol/B1: 2.48314	Sterimol/B2: 2.55171	Sterimol/B3: 3.50544
Sterimol/B4: 9.53818	Sterimol/L: 14.3794

Surface and Volume Properties
Accessible surface: 543.906	Positive charged surface: 389.049	Negative charged surface: 144.012	Volume: 284.625
Hydrophobic surface: 450.928	Hydrophilic surface: 92.978

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.