MMsINC Database Search


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MMsINC code: MMs02219809

Type: Neutral
Formula: C₁₆H₉N₃O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1nc2c(cccc2)cn1

InChI:

InChI=1/C16H9N3O2/c20-14-11-6-2-3-7-12(11)15(21)19(14)16-17-9-10-5-1-4-8-13(10)18-16/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3862 kcal/mol

Physical Properties
Molecular Weight: 275.267 g/mol	logS: -5.10987	SlogP: 2.4304	Reactive groups: 0

Topological Properties
Globularity: 2.68004e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09952	Sterimol/B3: 3.95096
Sterimol/B4: 4.54657	Sterimol/L: 15.9037

Surface and Volume Properties
Accessible surface: 478.501	Positive charged surface: 263.786	Negative charged surface: 209.179	Volume: 249.125
Hydrophobic surface: 372.702	Hydrophilic surface: 105.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.