MMsINC Database Search


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MMsINC code: MMs01799651

Type: Neutral
Formula: C₂₁H₁₆N₄O₄

SMILES:

O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(OCCOC)=O)cccc3

InChI:

InChI=1/C21H16N4O4/c1-28-10-11-29-21(27)16-17-19(23-14-8-4-3-7-13(14)22-17)25-15-9-5-2-6-12(15)20(26)24-18(16)25/h2-9H,10-11H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.059 kcal/mol

Physical Properties
Molecular Weight: 388.383 g/mol	logS: -5.53039	SlogP: 2.9426	Reactive groups: 0

Topological Properties
Globularity: 0.0799918	Sterimol/B1: 2.1962	Sterimol/B2: 6.26666	Sterimol/B3: 6.55085
Sterimol/B4: 7.95791	Sterimol/L: 16.0112

Surface and Volume Properties
Accessible surface: 641.615	Positive charged surface: 392.69	Negative charged surface: 248.924	Volume: 346
Hydrophobic surface: 498.92	Hydrophilic surface: 142.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.