MMsINC Database Search


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MMsINC code: MMs01902549

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

o1c2c(nc1N\C(=N\C(=O)Cc1cc(OC)c(OC)cc1)\N)cccc2

InChI:

InChI=1/C18H18N4O4/c1-24-14-8-7-11(9-15(14)25-2)10-16(23)21-17(19)22-18-20-12-5-3-4-6-13(12)26-18/h3-9H,10H2,1-2H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7883 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -5.17814	SlogP: 2.34087	Reactive groups: 0

Topological Properties
Globularity: 0.0978207	Sterimol/B1: 2.26864	Sterimol/B2: 4.96419	Sterimol/B3: 5.38474
Sterimol/B4: 7.0241	Sterimol/L: 19.1966

Surface and Volume Properties
Accessible surface: 625.807	Positive charged surface: 461.769	Negative charged surface: 164.038	Volume: 325.875
Hydrophobic surface: 456.652	Hydrophilic surface: 169.155

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.