MMsINC Database Search


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MMsINC code: MMs00348258

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

O=C1Nc2c(N(C1)C(=O)C(=O)c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C18H13N3O3/c22-16-10-21(15-8-4-3-7-14(15)20-16)18(24)17(23)12-9-19-13-6-2-1-5-11(12)13/h1-9,19H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.118 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -4.22106	SlogP: 2.3359	Reactive groups: 0

Topological Properties
Globularity: 0.0199317	Sterimol/B1: 2.75965	Sterimol/B2: 2.93843	Sterimol/B3: 3.97418
Sterimol/B4: 5.98709	Sterimol/L: 16.6231

Surface and Volume Properties
Accessible surface: 533.401	Positive charged surface: 288.569	Negative charged surface: 237.866	Volume: 285.875
Hydrophobic surface: 368.847	Hydrophilic surface: 164.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.