MMsINC Database Search


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MMsINC code: MMs02446710

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

o1cccc1\C=N/NC(=O)c1cccnc1

InChI:

InChI=1/C11H9N3O2/c15-11(9-3-1-5-12-7-9)14-13-8-10-4-2-6-16-10/h1-8H,(H,14,15)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8985 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -2.03158	SlogP: 1.4385	Reactive groups: 0

Topological Properties
Globularity: 0.00179151	Sterimol/B1: 2.2087	Sterimol/B2: 2.34264	Sterimol/B3: 4.01456
Sterimol/B4: 4.64944	Sterimol/L: 13.4481

Surface and Volume Properties
Accessible surface: 418.202	Positive charged surface: 250.622	Negative charged surface: 167.58	Volume: 198.875
Hydrophobic surface: 312.542	Hydrophilic surface: 105.66

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.