MMsINC Database Search


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MMsINC code: MMs01690954

Type: Neutral
Formula: C₂₃H₁₉N₅O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1nc(n(n1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.631 kcal/mol

Physical Properties
Molecular Weight: 397.438 g/mol	logS: -6.39817	SlogP: 4.145	Reactive groups: 0

Topological Properties
Globularity: 0.0227648	Sterimol/B1: 2.835	Sterimol/B2: 3.53174	Sterimol/B3: 5.54547
Sterimol/B4: 6.30154	Sterimol/L: 20.1785

Surface and Volume Properties
Accessible surface: 687.084	Positive charged surface: 390.758	Negative charged surface: 296.326	Volume: 377.5
Hydrophobic surface: 556.895	Hydrophilic surface: 130.189

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.