MMsINC Database Search


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MMsINC code: MMs00404540

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(CC)c1ccc(Nc2ncnc3n(nnc23)Cc2ccccc2)cc1

InChI:

InChI=1/C19H18N6O/c1-2-26-16-10-8-15(9-11-16)22-18-17-19(21-13-20-18)25(24-23-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6875 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -4.7951	SlogP: 3.6783	Reactive groups: 0

Topological Properties
Globularity: 0.057501	Sterimol/B1: 3.4744	Sterimol/B2: 3.79965	Sterimol/B3: 4.34137
Sterimol/B4: 4.80952	Sterimol/L: 19.673

Surface and Volume Properties
Accessible surface: 629.009	Positive charged surface: 401.729	Negative charged surface: 227.281	Volume: 330.5
Hydrophobic surface: 470.212	Hydrophilic surface: 158.797

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.