MMsINC Database Search


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MMsINC code: MMs01925692

Type: Neutral
Formula: C₁₆H₁₁N₃O₂

SMILES:

o1c2c(ncnc2Nc2ccc(O)cc2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7461 kcal/mol

Physical Properties
Molecular Weight: 277.283 g/mol	logS: -5.11818	SlogP: 3.8252	Reactive groups: 0

Topological Properties
Globularity: 0.0144405	Sterimol/B1: 2.61905	Sterimol/B2: 2.68091	Sterimol/B3: 4.4627
Sterimol/B4: 4.68165	Sterimol/L: 16.5686

Surface and Volume Properties
Accessible surface: 504.272	Positive charged surface: 309.269	Negative charged surface: 189.754	Volume: 254.25
Hydrophobic surface: 361.507	Hydrophilic surface: 142.765

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.