MMsINC Database Search


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MMsINC code: MMs01517050

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C13H11N3O2/c17-12-6-3-4-10(8-12)13(18)16-15-9-11-5-1-2-7-14-11/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)=83.9811 kcal/mol

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

Topological Properties
Globularity: 0.00118285	Sterimol/B1: 2.097	Sterimol/B2: 2.25265	Sterimol/B3: 3.42639
Sterimol/B4: 4.78976	Sterimol/L: 16.3318

Surface and Volume Properties
Accessible surface: 480.267	Positive charged surface: 284.836	Negative charged surface: 195.431	Volume: 227.375
Hydrophobic surface: 333.795	Hydrophilic surface: 146.472

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.