MMsINC Database Search


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MMsINC code: MMs00597012

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1cc(ccc1O)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C13H11N3O3/c17-11-4-3-9(6-12(11)18)7-15-16-13(19)10-2-1-5-14-8-10/h1-8,17-18H,(H,16,19)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1568 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -1.55611	SlogP: 1.2567	Reactive groups: 0

Topological Properties
Globularity: 0.00210961	Sterimol/B1: 2.097	Sterimol/B2: 2.32795	Sterimol/B3: 3.40407
Sterimol/B4: 4.39744	Sterimol/L: 16.8854

Surface and Volume Properties
Accessible surface: 487.323	Positive charged surface: 310.468	Negative charged surface: 176.855	Volume: 233.25
Hydrophobic surface: 299.983	Hydrophilic surface: 187.34

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.