MMsINC Database Search


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MMsINC code: MMs00829448

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

O1c2c(-c3nc(nc(N)c3C1=O)-c1ccccc1O)cccc2

InChI:

InChI=1/C17H11N3O3/c18-15-13-14(10-6-2-4-8-12(10)23-17(13)22)19-16(20-15)9-5-1-3-7-11(9)21/h1-8,21H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5366 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -5.91907	SlogP: 2.631	Reactive groups: 0

Topological Properties
Globularity: 0.00487351	Sterimol/B1: 2.097	Sterimol/B2: 2.54663	Sterimol/B3: 2.58407
Sterimol/B4: 8.21495	Sterimol/L: 14.6392

Surface and Volume Properties
Accessible surface: 505.086	Positive charged surface: 280.605	Negative charged surface: 213.789	Volume: 269.75
Hydrophobic surface: 330.113	Hydrophilic surface: 174.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.