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MMsINC code: MMs02899164

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(C(C)C)CCCNc1ncnc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C15H19N3O3/c1-10(2)21-7-3-6-16-14-12-5-4-11(15(19)20)8-13(12)17-9-18-14/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,20)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4824 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.21037	SlogP: 2.555	Reactive groups: 0

Topological Properties
Globularity: 0.0227078	Sterimol/B1: 2.04687	Sterimol/B2: 4.34764	Sterimol/B3: 4.60816
Sterimol/B4: 5.58916	Sterimol/L: 18.6008

Surface and Volume Properties
Accessible surface: 571.155	Positive charged surface: 393.731	Negative charged surface: 170.936	Volume: 280.875
Hydrophobic surface: 339.232	Hydrophilic surface: 231.923

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02899165
PUBCHEM-ZINC02548305