MMsINC Database Search


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MMsINC code: MMs02611320

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NCc1ccccc1)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4244 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.20861	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0817036	Sterimol/B1: 3.61151	Sterimol/B2: 3.67586	Sterimol/B3: 5.49187
Sterimol/B4: 6.45383	Sterimol/L: 14.979

Surface and Volume Properties
Accessible surface: 575.469	Positive charged surface: 355.803	Negative charged surface: 210.464	Volume: 335.75
Hydrophobic surface: 500.5	Hydrophilic surface: 74.969

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.