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MMsINC code: MMs02667478

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)Cc2ccccc2)ccc1

InChI:

InChI=1/C19H17N5O/c1-25-16-9-5-8-15(10-16)23-18-17-11-22-24(19(17)21-13-20-18)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2492 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -4.97883	SlogP: 3.8932	Reactive groups: 0

Topological Properties
Globularity: 0.0553251	Sterimol/B1: 2.57398	Sterimol/B2: 3.55225	Sterimol/B3: 4.10866
Sterimol/B4: 7.22683	Sterimol/L: 16.3842

Surface and Volume Properties
Accessible surface: 601.609	Positive charged surface: 417.802	Negative charged surface: 178.382	Volume: 318.125
Hydrophobic surface: 506.863	Hydrophilic surface: 94.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.