MMsINC Database Search


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MMsINC code: MMs02070282

Type: Neutral
Formula: C₁₉H₁₃N₅O₅

SMILES:

O1c2cc(N3c4nc(nc(c4NC3=O)C(=O)N)-c3ccc(O)cc3)ccc2OC1

InChI:

InChI=1/C19H13N5O5/c20-16(26)14-15-18(23-17(21-14)9-1-4-11(25)5-2-9)24(19(27)22-15)10-3-6-12-13(7-10)29-8-28-12/h1-7,25H,8H2,(H2,20,26)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2001 kcal/mol

Physical Properties
Molecular Weight: 391.343 g/mol	logS: -5.22239	SlogP: 2.3604	Reactive groups: 0

Topological Properties
Globularity: 0.0045201	Sterimol/B1: 2.21975	Sterimol/B2: 2.82945	Sterimol/B3: 5.30337
Sterimol/B4: 7.54429	Sterimol/L: 16.5306

Surface and Volume Properties
Accessible surface: 591.067	Positive charged surface: 351.627	Negative charged surface: 233.904	Volume: 327.875
Hydrophobic surface: 293.185	Hydrophilic surface: 297.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.