MMsINC Database Search


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MMsINC code: MMs01891769

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1ccccc1C(=O)N

InChI:

InChI=1/C15H11N3O2/c16-14(19)10-6-2-4-8-12(10)17-13-9-5-1-3-7-11(9)18-15(13)20/h1-8H,(H2,16,19)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.685 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -4.21147	SlogP: 1.8584	Reactive groups: 0

Topological Properties
Globularity: 0.143154	Sterimol/B1: 2.29119	Sterimol/B2: 2.52328	Sterimol/B3: 4.61314
Sterimol/B4: 7.07581	Sterimol/L: 12.1591

Surface and Volume Properties
Accessible surface: 460.718	Positive charged surface: 259.467	Negative charged surface: 201.252	Volume: 240.875
Hydrophobic surface: 272.478	Hydrophilic surface: 188.24

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.