MMsINC Database Search


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MMsINC code: MMs01817933

Type: Neutral
Formula: C₂₁H₁₆N₄O₅

SMILES:

O(C)c1cc2c(-n3c(NC2=O)c(c2nc4c(nc23)cccc4)C(OC)=O)cc1OC

InChI:

InChI=1/C21H16N4O5/c1-28-14-8-10-13(9-15(14)29-2)25-18(24-20(10)26)16(21(27)30-3)17-19(25)23-12-7-5-4-6-11(12)22-17/h4-9H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.119 kcal/mol

Physical Properties
Molecular Weight: 404.382 g/mol	logS: -5.48851	SlogP: 2.9432	Reactive groups: 0

Topological Properties
Globularity: 0.0159953	Sterimol/B1: 3.00355	Sterimol/B2: 3.24989	Sterimol/B3: 6.43864
Sterimol/B4: 7.3748	Sterimol/L: 16.1559

Surface and Volume Properties
Accessible surface: 632.811	Positive charged surface: 418.552	Negative charged surface: 214.258	Volume: 353.5
Hydrophobic surface: 475.426	Hydrophilic surface: 157.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.