MMsINC Database Search


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MMsINC code: MMs00108219

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1ccccc1C1NC(=NC(=N1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N3O/c25-18-14-8-7-13-17(18)21-23-19(15-9-3-1-4-10-15)22-20(24-21)16-11-5-2-6-12-16/h1-14,21,25H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6578 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.31128	SlogP: 3.9831	Reactive groups: 0

Topological Properties
Globularity: 0.125143	Sterimol/B1: 2.60406	Sterimol/B2: 3.29761	Sterimol/B3: 4.49418
Sterimol/B4: 9.15437	Sterimol/L: 14.603

Surface and Volume Properties
Accessible surface: 566.074	Positive charged surface: 310.255	Negative charged surface: 255.819	Volume: 324.875
Hydrophobic surface: 505.87	Hydrophilic surface: 60.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.