MMsINC Database Search


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MMsINC code: MMs00135770

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(CC)c1cc2c(nc(nc2C)Nc2nc3c(cn2)C(=O)CCC3)cc1

InChI:

InChI=1/C19H19N5O2/c1-3-26-12-7-8-16-13(9-12)11(2)21-19(23-16)24-18-20-10-14-15(22-18)5-4-6-17(14)25/h7-10H,3-6H2,1-2H3,(H,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0428 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -5.27745	SlogP: 3.38949	Reactive groups: 0

Topological Properties
Globularity: 0.0103809	Sterimol/B1: 2.88579	Sterimol/B2: 2.92477	Sterimol/B3: 2.98682
Sterimol/B4: 8.18254	Sterimol/L: 18.9455

Surface and Volume Properties
Accessible surface: 611.757	Positive charged surface: 426.172	Negative charged surface: 180.176	Volume: 326.125
Hydrophobic surface: 456.585	Hydrophilic surface: 155.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.