MMsINC Database Search


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MMsINC code: MMs00095904

Type: Neutral
Formula: C₁₅H₉N₃O₂

SMILES:

O=C1Nc2c(C=3N4C(=NC(=O)C1=3)C=CC=C4)cccc2

InChI:

InChI=1/C15H9N3O2/c19-14-12-13(9-5-1-2-6-10(9)16-14)18-8-4-3-7-11(18)17-15(12)20/h1-8H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.771 kcal/mol

Physical Properties
Molecular Weight: 263.256 g/mol	logS: -3.91506	SlogP: 1.674	Reactive groups: 0

Topological Properties
Globularity: 0.0144545	Sterimol/B1: 2.10555	Sterimol/B2: 2.55114	Sterimol/B3: 2.90923
Sterimol/B4: 8.02605	Sterimol/L: 12.2723

Surface and Volume Properties
Accessible surface: 429.964	Positive charged surface: 223.855	Negative charged surface: 206.109	Volume: 231
Hydrophobic surface: 295.796	Hydrophilic surface: 134.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.