MMsINC Database Search


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MMsINC code: MMs01837407

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

Oc1ccc(-n2c3nc4c(nc3c(C(OCC=C)=O)c2N)cccc4)cc1

InChI:

InChI=1/C20H16N4O3/c1-2-11-27-20(26)16-17-19(23-15-6-4-3-5-14(15)22-17)24(18(16)21)12-7-9-13(25)10-8-12/h2-10,25H,1,11,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.685 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.91842	SlogP: 3.2043	Reactive groups: 0

Topological Properties
Globularity: 0.0659061	Sterimol/B1: 2.64774	Sterimol/B2: 3.17702	Sterimol/B3: 4.82547
Sterimol/B4: 9.54048	Sterimol/L: 16.7025

Surface and Volume Properties
Accessible surface: 634.134	Positive charged surface: 359.807	Negative charged surface: 274.327	Volume: 332.375
Hydrophobic surface: 403.971	Hydrophilic surface: 230.163

Pharmacophoric Properties
Hydrogen bond donors: 2	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.