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MMsINC code: MMs02908124

Type: Neutral
Formula: C₂₃H₁₉N₅O

SMILES:

O=C(NCc1ccncc1)\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C23H19N5O/c29-22(26-15-18-10-13-24-14-11-18)9-8-20-17-28(21-6-2-1-3-7-21)27-23(20)19-5-4-12-25-16-19/h1-14,16-17H,15H2,(H,26,29)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8702 kcal/mol

Physical Properties
Molecular Weight: 381.439 g/mol	logS: -3.83754	SlogP: 3.9253	Reactive groups: 0

Topological Properties
Globularity: 0.0317177	Sterimol/B1: 2.45439	Sterimol/B2: 3.52771	Sterimol/B3: 3.71682
Sterimol/B4: 12.6273	Sterimol/L: 17.8342

Surface and Volume Properties
Accessible surface: 694.964	Positive charged surface: 422.378	Negative charged surface: 272.586	Volume: 373.75
Hydrophobic surface: 578.243	Hydrophilic surface: 116.721

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.