MMsINC Database Search


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MMsINC code: MMs01616833

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O1c2c(-c3c(C1=N)c(nc(c3)-c1ccccc1)N)cccc2

InChI:

InChI=1/C18H13N3O/c19-17-16-13(10-14(21-17)11-6-2-1-3-7-11)12-8-4-5-9-15(12)22-18(16)20/h1-10,20H,(H2,19,21)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1959 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -6.0615	SlogP: 3.71557	Reactive groups: 0

Topological Properties
Globularity: 0.0035543	Sterimol/B1: 2.34578	Sterimol/B2: 2.38438	Sterimol/B3: 4.27167
Sterimol/B4: 6.75024	Sterimol/L: 14.8617

Surface and Volume Properties
Accessible surface: 509.478	Positive charged surface: 278.817	Negative charged surface: 214.434	Volume: 272.75
Hydrophobic surface: 369.949	Hydrophilic surface: 139.529

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