MMsINC Database Search


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MMsINC code: MMs02106881

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)c1cnc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H17N3O/c27-23(25-19-14-8-3-9-15-19)20-16-24-22(18-12-6-2-7-13-18)26-21(20)17-10-4-1-5-11-17/h1-16H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.721 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -7.33857	SlogP: 5.0629	Reactive groups: 0

Topological Properties
Globularity: 0.0300362	Sterimol/B1: 2.46453	Sterimol/B2: 3.09365	Sterimol/B3: 3.33305
Sterimol/B4: 9.21316	Sterimol/L: 18.4091

Surface and Volume Properties
Accessible surface: 627.926	Positive charged surface: 362.505	Negative charged surface: 257.811	Volume: 343.625
Hydrophobic surface: 589.098	Hydrophilic surface: 38.828

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.