MMsINC Database Search


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MMsINC code: MMs01611868

Type: Neutral
Formula: C₂₃H₁₉N₅O₂

SMILES:

O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C23H19N5O2/c1-2-15-7-6-10-17-18(11-24-21(15)17)20(29)13-27-14-25-22-19(23(27)30)12-26-28(22)16-8-4-3-5-9-16/h3-12,14,24H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0774 kcal/mol

Physical Properties
Molecular Weight: 397.438 g/mol	logS: -5.51175	SlogP: 3.91447	Reactive groups: 0

Topological Properties
Globularity: 0.0503138	Sterimol/B1: 2.23425	Sterimol/B2: 4.03685	Sterimol/B3: 5.3748
Sterimol/B4: 5.56583	Sterimol/L: 20.9568

Surface and Volume Properties
Accessible surface: 667.764	Positive charged surface: 380.704	Negative charged surface: 281.502	Volume: 374.375
Hydrophobic surface: 511.692	Hydrophilic surface: 156.072

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.