MMsINC Database Search


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MMsINC code: MMs01838192

Type: Neutral
Formula: C₂₁H₁₄N₄O₅

SMILES:

O=C1Nc2n(-c3c1ccc(c3)C(OC)=O)c1nc3c(nc1c2C(OC)=O)cccc3

InChI:

InChI=1/C21H14N4O5/c1-29-20(27)10-7-8-11-14(9-10)25-17(24-19(11)26)15(21(28)30-2)16-18(25)23-13-6-4-3-5-12(13)22-16/h3-9H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.436 kcal/mol

Physical Properties
Molecular Weight: 402.366 g/mol	logS: -5.76948	SlogP: 2.7126	Reactive groups: 0

Topological Properties
Globularity: 0.0134121	Sterimol/B1: 2.91065	Sterimol/B2: 3.36935	Sterimol/B3: 6.89676
Sterimol/B4: 7.23418	Sterimol/L: 17.203

Surface and Volume Properties
Accessible surface: 638.527	Positive charged surface: 388.947	Negative charged surface: 249.58	Volume: 346.875
Hydrophobic surface: 460.734	Hydrophilic surface: 177.793

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: 0

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Ions/Tautomers related molecules: no related molecules available.