MMsINC Database Search


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MMsINC code: MMs02317383

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O(C)c1cc2c(nc(nc2N)N(CC=C)CC=C)cc1OC

InChI:

InChI=1/C16H20N4O2/c1-5-7-20(8-6-2)16-18-12-10-14(22-4)13(21-3)9-11(12)15(17)19-16/h5-6,9-10H,1-2,7-8H2,3-4H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4489 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.78893	SlogP: 2.4076	Reactive groups: 0

Topological Properties
Globularity: 0.0652226	Sterimol/B1: 3.44428	Sterimol/B2: 3.49525	Sterimol/B3: 4.12451
Sterimol/B4: 7.37909	Sterimol/L: 15.3967

Surface and Volume Properties
Accessible surface: 579.186	Positive charged surface: 427.903	Negative charged surface: 145.026	Volume: 300.125
Hydrophobic surface: 370.43	Hydrophilic surface: 208.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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.