MMsINC Database Search


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MMsINC code: MMs00512452

Type: Neutral
Formula: C₂₃H₁₉N₅O₂

SMILES:

O=C(Nc1ncccc1)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C23H19N5O2/c1-16-10-12-17(13-11-16)22(29)27-21-19(23(30)26-20-9-5-6-14-24-20)15-25-28(21)18-7-3-2-4-8-18/h2-15H,1H3,(H,27,29)(H,24,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.362 kcal/mol

Physical Properties
Molecular Weight: 397.438 g/mol	logS: -5.31707	SlogP: 4.08032	Reactive groups: 0

Topological Properties
Globularity: 0.0308668	Sterimol/B1: 2.30889	Sterimol/B2: 3.07758	Sterimol/B3: 3.22853
Sterimol/B4: 11.5029	Sterimol/L: 16.624

Surface and Volume Properties
Accessible surface: 662.497	Positive charged surface: 399.914	Negative charged surface: 262.583	Volume: 377
Hydrophobic surface: 578.567	Hydrophilic surface: 83.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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.