MMsINC Database Search


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MMsINC code: MMs01975221

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O1CCOc2c1cc(Nc1ncnc3c1cccc3)cc2

InChI:

InChI=1/C16H13N3O2/c1-2-4-13-12(3-1)16(18-10-17-13)19-11-5-6-14-15(9-11)21-8-7-20-14/h1-6,9-10H,7-8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6951 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.3156	SlogP: 3.1446	Reactive groups: 0

Topological Properties
Globularity: 0.02373	Sterimol/B1: 2.47922	Sterimol/B2: 3.32973	Sterimol/B3: 3.33893
Sterimol/B4: 5.81289	Sterimol/L: 16.157

Surface and Volume Properties
Accessible surface: 495.068	Positive charged surface: 334.904	Negative charged surface: 154.882	Volume: 259.375
Hydrophobic surface: 400.941	Hydrophilic surface: 94.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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.