MMsINC Database Search


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MMsINC code: MMs00612473

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3NCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6354 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -4.97883	SlogP: 3.7026	Reactive groups: 0

Topological Properties
Globularity: 0.0298512	Sterimol/B1: 3.58954	Sterimol/B2: 3.86535	Sterimol/B3: 4.20112
Sterimol/B4: 4.85608	Sterimol/L: 20.4988

Surface and Volume Properties
Accessible surface: 608.481	Positive charged surface: 412.252	Negative charged surface: 190.82	Volume: 319.625
Hydrophobic surface: 516.369	Hydrophilic surface: 92.112

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.