MMsINC Database Search


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MMsINC code: MMs00432827

Type: Neutral
Formula: C₂₃H₁₉N₅

SMILES:

n1c(cc(nc1N(\N=C\c1cccnc1)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N5/c1-28(25-17-18-9-8-14-24-16-18)23-26-21(19-10-4-2-5-11-19)15-22(27-23)20-12-6-3-7-13-20/h2-17H,1H3/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.878 kcal/mol

Physical Properties
Molecular Weight: 365.44 g/mol	logS: -6.11931	SlogP: 4.6759	Reactive groups: 0

Topological Properties
Globularity: 0.00199007	Sterimol/B1: 2.10063	Sterimol/B2: 2.51303	Sterimol/B3: 2.79672
Sterimol/B4: 11.1561	Sterimol/L: 18.26

Surface and Volume Properties
Accessible surface: 658.445	Positive charged surface: 396.266	Negative charged surface: 251.277	Volume: 366.375
Hydrophobic surface: 587.61	Hydrophilic surface: 70.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.