MMsINC Database Search


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MMsINC code: MMs03109903

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O(C)c1ccccc1-c1cc2c(ncnc2NCc2ncc(nc2)C)cc1

InChI:

InChI=1/C21H19N5O/c1-14-10-23-16(11-22-14)12-24-21-18-9-15(7-8-19(18)25-13-26-21)17-5-3-4-6-20(17)27-2/h3-11,13H,12H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.079 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.43683	SlogP: 4.28232	Reactive groups: 0

Topological Properties
Globularity: 0.0763105	Sterimol/B1: 3.06083	Sterimol/B2: 3.69507	Sterimol/B3: 4.10619
Sterimol/B4: 10.1058	Sterimol/L: 16.4477

Surface and Volume Properties
Accessible surface: 642.22	Positive charged surface: 462.617	Negative charged surface: 170.944	Volume: 348.625
Hydrophobic surface: 532.553	Hydrophilic surface: 109.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.