MMsINC Database Search


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MMsINC code: MMs02282610

Type: Neutral
Formula: C₁₃H₉N₃O₂

SMILES:

O=C1N(c2cccnc2N)C(=O)c2c1cccc2

InChI:

InChI=1/C13H9N3O2/c14-11-10(6-3-7-15-11)16-12(17)8-4-1-2-5-9(8)13(16)18/h1-7H,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7788 kcal/mol

Physical Properties
Molecular Weight: 239.234 g/mol	logS: -2.53259	SlogP: 1.4644	Reactive groups: 0

Topological Properties
Globularity: 0.129152	Sterimol/B1: 3.30554	Sterimol/B2: 3.63584	Sterimol/B3: 4.54235
Sterimol/B4: 4.68615	Sterimol/L: 13.6968

Surface and Volume Properties
Accessible surface: 430.591	Positive charged surface: 242.925	Negative charged surface: 187.666	Volume: 213.5
Hydrophobic surface: 288.775	Hydrophilic surface: 141.816

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.