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MMsINC code: MMs03106381

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(C)c1cc(Nc2nc3N(C(=O)C(=Nc3cn2)C)C2CC2)ccc1

InChI:

InChI=1/C17H17N5O2/c1-10-16(23)22(12-6-7-12)15-14(19-10)9-18-17(21-15)20-11-4-3-5-13(8-11)24-2/h3-5,8-9,12H,6-7H2,1-2H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.058 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -4.13176	SlogP: 2.8302	Reactive groups: 0

Topological Properties
Globularity: 0.0338617	Sterimol/B1: 2.41901	Sterimol/B2: 2.552	Sterimol/B3: 3.87481
Sterimol/B4: 7.69041	Sterimol/L: 15.5092

Surface and Volume Properties
Accessible surface: 570.907	Positive charged surface: 406.799	Negative charged surface: 164.108	Volume: 303.125
Hydrophobic surface: 431.245	Hydrophilic surface: 139.662

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.