MMsINC Database Search


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MMsINC code: MMs03248842

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C)c1ccccc1\C=N\c1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C20H17N3O/c1-24-20-10-6-5-7-16(20)15-21-17-11-13-19(14-12-17)23-22-18-8-3-2-4-9-18/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)=99.6318 kcal/mol

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

Topological Properties
Globularity: 0.0167054	Sterimol/B1: 2.34741	Sterimol/B2: 2.36258	Sterimol/B3: 3.68411
Sterimol/B4: 7.0235	Sterimol/L: 20.2892

Surface and Volume Properties
Accessible surface: 615.464	Positive charged surface: 378.575	Negative charged surface: 236.889	Volume: 318.875
Hydrophobic surface: 600.046	Hydrophilic surface: 15.418

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.