MMsINC Database Search


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MMsINC code: MMs00121191

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

O1c2c(-c3nc(nc(N)c3C1=O)-c1cc(OC)ccc1)cccc2

InChI:

InChI=1/C18H13N3O3/c1-23-11-6-4-5-10(9-11)17-20-15-12-7-2-3-8-13(12)24-18(22)14(15)16(19)21-17/h2-9H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9158 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -6.3314	SlogP: 2.934	Reactive groups: 0

Topological Properties
Globularity: 0.00473881	Sterimol/B1: 2.36201	Sterimol/B2: 2.38774	Sterimol/B3: 5.22478
Sterimol/B4: 5.68216	Sterimol/L: 16.766

Surface and Volume Properties
Accessible surface: 535.476	Positive charged surface: 319.85	Negative charged surface: 204.97	Volume: 290.375
Hydrophobic surface: 383.493	Hydrophilic surface: 151.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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.