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MMsINC code: MMs00633354

Type: Neutral
Formula: C₁₅H₁₇N₅O₃

SMILES:

O=C(C)c1cc(NC(=O)Nc2cn(nc2C(=O)N)CC)ccc1

InChI:

InChI=1/C15H17N5O3/c1-3-20-8-12(13(19-20)14(16)22)18-15(23)17-11-6-4-5-10(7-11)9(2)21/h4-8H,3H2,1-2H3,(H2,16,22)(H2,17,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2094 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -2.62662	SlogP: 2.1149	Reactive groups: 0

Topological Properties
Globularity: 0.0263637	Sterimol/B1: 2.49362	Sterimol/B2: 2.77113	Sterimol/B3: 3.52597
Sterimol/B4: 7.97422	Sterimol/L: 15.3484

Surface and Volume Properties
Accessible surface: 573.113	Positive charged surface: 365.394	Negative charged surface: 207.72	Volume: 289.375
Hydrophobic surface: 322.166	Hydrophilic surface: 250.947

Pharmacophoric Properties
Hydrogen bond donors: 3	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.