MMsINC Database Search


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MMsINC code: MMs00084778

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1ccc(O)cc1\C=N\NC(=O)c1ncccc1

InChI:

InChI=1/C13H11N3O3/c17-10-4-5-12(18)9(7-10)8-15-16-13(19)11-3-1-2-6-14-11/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)=88.0152 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -1.70903	SlogP: 1.2567	Reactive groups: 0

Topological Properties
Globularity: 0.00235807	Sterimol/B1: 2.11299	Sterimol/B2: 2.2815	Sterimol/B3: 3.32741
Sterimol/B4: 4.79083	Sterimol/L: 16.3537

Surface and Volume Properties
Accessible surface: 489.412	Positive charged surface: 310.991	Negative charged surface: 178.421	Volume: 234.75
Hydrophobic surface: 314.293	Hydrophilic surface: 175.119

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.