MMsINC Database Search


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MMsINC code: MMs02184017

Type: Neutral
Formula: C₁₅H₉N₃O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1n[nH]c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.25 kcal/mol

Physical Properties
Molecular Weight: 263.256 g/mol	logS: -4.35257	SlogP: 2.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0935134	Sterimol/B1: 2.54235	Sterimol/B2: 3.52176	Sterimol/B3: 4.40274
Sterimol/B4: 6.06738	Sterimol/L: 14.2749

Surface and Volume Properties
Accessible surface: 460.906	Positive charged surface: 224.244	Negative charged surface: 233.449	Volume: 236.875
Hydrophobic surface: 325.55	Hydrophilic surface: 135.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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.