MMsINC Database Search


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MMsINC code: MMs00812543

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)\C=N\c1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C20H17N3O/c1-24-20-13-7-16(8-14-20)15-21-17-9-11-19(12-10-17)23-22-18-5-3-2-4-6-18/h2-15H,1H3/b21-15+,23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4288 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.2528	SlogP: 5.8612	Reactive groups: 0

Topological Properties
Globularity: 0.0103576	Sterimol/B1: 2.51796	Sterimol/B2: 3.43504	Sterimol/B3: 3.73506
Sterimol/B4: 4.43595	Sterimol/L: 22.3258

Surface and Volume Properties
Accessible surface: 625.499	Positive charged surface: 377.386	Negative charged surface: 248.112	Volume: 319.125
Hydrophobic surface: 597.461	Hydrophilic surface: 28.038

Pharmacophoric Properties
Hydrogen bond donors: 0	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.