MMsINC Database Search


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MMsINC code: MMs00786160

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C=C

InChI:

InChI=1/C23H17N3O3/c1-2-15-5-3-7-18(11-15)25-21(27)17-8-9-19-20(12-17)23(29)26(22(19)28)14-16-6-4-10-24-13-16/h2-13H,1,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4337 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -5.51117	SlogP: 4.0395	Reactive groups: 0

Topological Properties
Globularity: 0.0435855	Sterimol/B1: 2.43714	Sterimol/B2: 3.57798	Sterimol/B3: 4.73627
Sterimol/B4: 6.57749	Sterimol/L: 19.6349

Surface and Volume Properties
Accessible surface: 650.407	Positive charged surface: 372.077	Negative charged surface: 278.33	Volume: 361
Hydrophobic surface: 482.117	Hydrophilic surface: 168.29

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

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Ions/Tautomers related molecules: no related molecules available.