MMsINC Database Search


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MMsINC code: MMs02397056

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1cc(O)ccc1\C=N/NC(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.988 kcal/mol

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

Topological Properties
Globularity: 0.0216938	Sterimol/B1: 2.097	Sterimol/B2: 3.36973	Sterimol/B3: 3.43923
Sterimol/B4: 6.01792	Sterimol/L: 13.9138

Surface and Volume Properties
Accessible surface: 456.74	Positive charged surface: 295.189	Negative charged surface: 161.551	Volume: 231.5
Hydrophobic surface: 260.29	Hydrophilic surface: 196.45

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.