MMsINC Database Search


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MMsINC code: MMs02203265

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

Oc1ccc2c(cccc2)c1N=Nc1ccc(NC(=O)C(C)=C)cc1

InChI:

InChI=1/C20H17N3O2/c1-13(2)20(25)21-15-8-10-16(11-9-15)22-23-19-17-6-4-3-5-14(17)7-12-18(19)24/h3-12,24H,1H2,2H3,(H,21,25)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.709 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.50888	SlogP: 5.4754	Reactive groups: 0

Topological Properties
Globularity: 0.00828028	Sterimol/B1: 2.50598	Sterimol/B2: 3.34719	Sterimol/B3: 4.6549
Sterimol/B4: 5.43973	Sterimol/L: 18.744

Surface and Volume Properties
Accessible surface: 596.138	Positive charged surface: 322.623	Negative charged surface: 264.549	Volume: 321.5
Hydrophobic surface: 488.176	Hydrophilic surface: 107.962

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.