MMsINC Database Search


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MMsINC code: MMs00768660

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

o1c2c(nc1N\C(=N\C(=O)C(OC(=O)C)c1ccccc1)\N)cccc2

InChI:

InChI=1/C18H16N4O4/c1-11(23)25-15(12-7-3-2-4-8-12)16(24)21-17(19)22-18-20-13-9-5-6-10-14(13)26-18/h2-10,15H,1H3,(H3,19,20,21,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5911 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -5.43144	SlogP: 2.4809	Reactive groups: 0

Topological Properties
Globularity: 0.146278	Sterimol/B1: 2.33577	Sterimol/B2: 5.31448	Sterimol/B3: 6.02454
Sterimol/B4: 6.47858	Sterimol/L: 15.8263

Surface and Volume Properties
Accessible surface: 581.075	Positive charged surface: 346.977	Negative charged surface: 234.098	Volume: 318.625
Hydrophobic surface: 387.608	Hydrophilic surface: 193.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.