MMsINC Database Search


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MMsINC code: MMs00316192

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(CC)c1cc2c(nc(nc2C)N\C(=N/C(=O)c2ccccc2)\N)cc1

InChI:

InChI=1/C19H19N5O2/c1-3-26-14-9-10-16-15(11-14)12(2)21-19(22-16)24-18(20)23-17(25)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H3,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4782 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -5.82642	SlogP: 2.90392	Reactive groups: 0

Topological Properties
Globularity: 0.0137297	Sterimol/B1: 2.37676	Sterimol/B2: 2.79777	Sterimol/B3: 4.00634
Sterimol/B4: 8.98858	Sterimol/L: 15.2959

Surface and Volume Properties
Accessible surface: 604.711	Positive charged surface: 386.932	Negative charged surface: 211.808	Volume: 331.875
Hydrophobic surface: 420.032	Hydrophilic surface: 184.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.