MMsINC Database Search


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MMsINC code: MMs00713916

Type: Neutral
Formula: C₁₅H₁₃N₅O

SMILES:

O=C1NC(=NN=C1)Nc1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C15H13N5O/c21-14-10-16-20-15(19-14)18-13-8-6-12(7-9-13)17-11-4-2-1-3-5-11/h1-10,17H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6734 kcal/mol

Physical Properties
Molecular Weight: 279.303 g/mol	logS: -3.91867	SlogP: 2.3137	Reactive groups: 0

Topological Properties
Globularity: 0.0187376	Sterimol/B1: 2.71076	Sterimol/B2: 2.72446	Sterimol/B3: 3.03781
Sterimol/B4: 4.63416	Sterimol/L: 17.179

Surface and Volume Properties
Accessible surface: 504.23	Positive charged surface: 299.877	Negative charged surface: 204.353	Volume: 260
Hydrophobic surface: 322.333	Hydrophilic surface: 181.897

Pharmacophoric Properties
Hydrogen bond donors: 3	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.