MMsINC Database Search


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MMsINC code: MMs03296112

Type: Neutral
Formula: C₁₇H₁₁N₃O

SMILES:

O=C(n1nnc2c1cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H11N3O/c21-17(20-16-8-4-3-7-15(16)18-19-20)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5274 kcal/mol

Physical Properties
Molecular Weight: 273.295 g/mol	logS: -5.08376	SlogP: 3.273	Reactive groups: 0

Topological Properties
Globularity: 0.000573858	Sterimol/B1: 2.1184	Sterimol/B2: 2.26909	Sterimol/B3: 3.5947
Sterimol/B4: 5.29675	Sterimol/L: 16.1254

Surface and Volume Properties
Accessible surface: 485.271	Positive charged surface: 220.369	Negative charged surface: 253.831	Volume: 254.75
Hydrophobic surface: 406.267	Hydrophilic surface: 79.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.