MMsINC Database Search


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MMsINC code: MMs03743760

Type: Neutral
Formula: C₂₅H₁₇N₃O₂

SMILES:

Oc1ccc2c(cccc2)c1-c1cc(N=Nc2ncccc2)c(O)c2c1cccc2

InChI:

InChI=1/C25H17N3O2/c29-22-13-12-16-7-1-2-8-17(16)24(22)20-15-21(27-28-23-11-5-6-14-26-23)25(30)19-10-4-3-9-18(19)20/h1-15,29-30H/b28-27-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.723 kcal/mol

Physical Properties
Molecular Weight: 391.43 g/mol	logS: -7.78904	SlogP: 6.8816	Reactive groups: 0

Topological Properties
Globularity: 0.342662	Sterimol/B1: 2.92103	Sterimol/B2: 4.20999	Sterimol/B3: 6.93995
Sterimol/B4: 6.95473	Sterimol/L: 13.2237

Surface and Volume Properties
Accessible surface: 589.222	Positive charged surface: 323.019	Negative charged surface: 251.747	Volume: 366.375
Hydrophobic surface: 511.955	Hydrophilic surface: 77.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.