MMsINC Database Search


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MMsINC code: MMs02058050

Type: Neutral
Formula: C₁₉H₁₃N₅O₅

SMILES:

O1c2cc(N3c4nc(nc(c4NC3=O)C(=O)N)-c3cc(O)ccc3)ccc2OC1

InChI:

InChI=1/C19H13N5O5/c20-16(26)14-15-18(23-17(21-14)9-2-1-3-11(25)6-9)24(19(27)22-15)10-4-5-12-13(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)=98.5511 kcal/mol

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

Topological Properties
Globularity: 0.0045628	Sterimol/B1: 2.14095	Sterimol/B2: 2.43433	Sterimol/B3: 2.91361
Sterimol/B4: 10.0579	Sterimol/L: 17.0835

Surface and Volume Properties
Accessible surface: 594.22	Positive charged surface: 352.022	Negative charged surface: 236.662	Volume: 327.25
Hydrophobic surface: 294.497	Hydrophilic surface: 299.723

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.