MMsINC Database Search


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MMsINC code: MMs02748675

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

O(C)c1cc2c(ncc(-c3nnnn3-c3ccc(OC)cc3)c2C)cc1OC

InChI:

InChI=1/C20H19N5O3/c1-12-15-9-18(27-3)19(28-4)10-17(15)21-11-16(12)20-22-23-24-25(20)13-5-7-14(26-2)8-6-13/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.842 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -4.95259	SlogP: 3.21172	Reactive groups: 0

Topological Properties
Globularity: 0.0706516	Sterimol/B1: 3.21047	Sterimol/B2: 3.41042	Sterimol/B3: 3.79038
Sterimol/B4: 9.00373	Sterimol/L: 16.7365

Surface and Volume Properties
Accessible surface: 614.919	Positive charged surface: 412.206	Negative charged surface: 165.427	Volume: 348.625
Hydrophobic surface: 531.653	Hydrophilic surface: 83.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.