MMsINC Database Search


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MMsINC code: MMs02519448

Type: Neutral
Formula: C₁₆H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.609 kcal/mol

Physical Properties
Molecular Weight: 277.283 g/mol	logS: -4.1501	SlogP: 2.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0361061	Sterimol/B1: 2.097	Sterimol/B2: 2.51321	Sterimol/B3: 4.01328
Sterimol/B4: 6.73945	Sterimol/L: 14.5908

Surface and Volume Properties
Accessible surface: 475.322	Positive charged surface: 285.06	Negative charged surface: 190.262	Volume: 251.375
Hydrophobic surface: 326.917	Hydrophilic surface: 148.405

Pharmacophoric Properties
Hydrogen bond donors: 3	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.