MMsINC Database Search


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MMsINC code: MMs01249474

Type: Neutral
Formula: C₂₃H₁₉N₅O₂

SMILES:

o1cccc1CNC(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3

InChI:

InChI=1/C23H19N5O2/c24-21-19(23(29)25-13-16-9-6-12-30-16)20-22(27-18-11-5-4-10-17(18)26-20)28(21)14-15-7-2-1-3-8-15/h1-12H,13-14,24H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.332 kcal/mol

Physical Properties
Molecular Weight: 397.438 g/mol	logS: -6.01205	SlogP: 4.2708	Reactive groups: 0

Topological Properties
Globularity: 0.191183	Sterimol/B1: 2.52838	Sterimol/B2: 2.54448	Sterimol/B3: 6.60912
Sterimol/B4: 11.59	Sterimol/L: 15.0939

Surface and Volume Properties
Accessible surface: 678.711	Positive charged surface: 372.195	Negative charged surface: 306.516	Volume: 373.75
Hydrophobic surface: 536.083	Hydrophilic surface: 142.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.