MMsINC Database Search


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MMsINC code: MMs02203377

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

Oc1ccc2c(cccc2)c1\C=N/c1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C23H17N3O/c27-23-15-10-17-6-4-5-9-21(17)22(23)16-24-18-11-13-20(14-12-18)26-25-19-7-2-1-3-8-19/h1-16,27H/b24-16-,26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0056 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -6.71835	SlogP: 6.7114	Reactive groups: 0

Topological Properties
Globularity: 0.161212	Sterimol/B1: 3.89757	Sterimol/B2: 5.26834	Sterimol/B3: 5.47454
Sterimol/B4: 5.51203	Sterimol/L: 15.6231

Surface and Volume Properties
Accessible surface: 621.986	Positive charged surface: 353.511	Negative charged surface: 262.151	Volume: 349.75
Hydrophobic surface: 559.986	Hydrophilic surface: 62

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02203378
NANOSIN-ZINC03897517