MMsINC Database Search


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MMsINC code: MMs00094684

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

Oc1cc(ccc1)\C=N\NC(=O)c1ncccc1

InChI:

InChI=1/C13H11N3O2/c17-11-5-3-4-10(8-11)9-15-16-13(18)12-6-1-2-7-14-12/h1-9,17H,(H,16,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4382 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -2.07098	SlogP: 1.5511	Reactive groups: 0

Topological Properties
Globularity: 0.00117857	Sterimol/B1: 2.097	Sterimol/B2: 2.25243	Sterimol/B3: 3.4114
Sterimol/B4: 4.78995	Sterimol/L: 16.3344

Surface and Volume Properties
Accessible surface: 481.565	Positive charged surface: 292.804	Negative charged surface: 188.761	Volume: 227.5
Hydrophobic surface: 337.081	Hydrophilic surface: 144.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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.