MMsINC Database Search


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MMsINC code: MMs00614688

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.998 kcal/mol

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

Topological Properties
Globularity: 0.0010521	Sterimol/B1: 2.1335	Sterimol/B2: 2.15819	Sterimol/B3: 3.52746
Sterimol/B4: 5.09153	Sterimol/L: 17.599

Surface and Volume Properties
Accessible surface: 523.549	Positive charged surface: 295.084	Negative charged surface: 222.59	Volume: 263.625
Hydrophobic surface: 372.378	Hydrophilic surface: 151.171

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.