MMsINC Database Search


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MMsINC code: MMs01073983

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

Oc1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13N3O2/c20-13-5-3-4-11(8-13)16(21)19-18-10-12-9-17-15-7-2-1-6-14(12)15/h1-10,17,20H,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4068 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.4661	SlogP: 2.6374	Reactive groups: 0

Topological Properties
Globularity: 0.00102966	Sterimol/B1: 2.15637	Sterimol/B2: 2.19079	Sterimol/B3: 2.51481
Sterimol/B4: 7.14692	Sterimol/L: 16.7838

Surface and Volume Properties
Accessible surface: 522.356	Positive charged surface: 284.933	Negative charged surface: 231.58	Volume: 264.75
Hydrophobic surface: 350.004	Hydrophilic surface: 172.352

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