MMsINC Database Search


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MMsINC code: MMs00160223

Type: Neutral
Formula: C₂₁H₁₅N₃O₅

SMILES:

O1c2c(-c3nc(nc(NC(=O)C)c3C1=O)-c1ccc(cc1)C(OC)=O)cccc2

InChI:

InChI=1/C21H15N3O5/c1-11(25)22-19-16-17(14-5-3-4-6-15(14)29-21(16)27)23-18(24-19)12-7-9-13(10-8-12)20(26)28-2/h3-10H,1-2H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7426 kcal/mol

Physical Properties
Molecular Weight: 389.367 g/mol	logS: -7.15132	SlogP: 3.0882	Reactive groups: 0

Topological Properties
Globularity: 0.00593552	Sterimol/B1: 2.23932	Sterimol/B2: 2.37671	Sterimol/B3: 2.45616
Sterimol/B4: 12.1681	Sterimol/L: 17.3939

Surface and Volume Properties
Accessible surface: 629.642	Positive charged surface: 366.74	Negative charged surface: 251.959	Volume: 345.875
Hydrophobic surface: 468.046	Hydrophilic surface: 161.596

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.