MMsINC Database Search


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MMsINC code: MMs00842194

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H17N3O/c26-22(24-15-16-7-6-12-23-14-16)19-13-21(17-8-2-1-3-9-17)25-20-11-5-4-10-18(19)20/h1-14H,15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2376 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.02449	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0363883	Sterimol/B1: 2.56229	Sterimol/B2: 3.52067	Sterimol/B3: 3.69541
Sterimol/B4: 11.6383	Sterimol/L: 15.1408

Surface and Volume Properties
Accessible surface: 615.854	Positive charged surface: 354.192	Negative charged surface: 250.591	Volume: 334.625
Hydrophobic surface: 542.652	Hydrophilic surface: 73.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.