MMsINC Database Search


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MMsINC code: MMs02899087

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(C(C)C)CCCNc1ncnc2c1c(ccc2)C(O)=O

InChI:

InChI=1/C15H19N3O3/c1-10(2)21-8-4-7-16-14-13-11(15(19)20)5-3-6-12(13)17-9-18-14/h3,5-6,9-10H,4,7-8H2,1-2H3,(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)=54.7749 kcal/mol

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

Topological Properties
Globularity: 0.0348814	Sterimol/B1: 2.0429	Sterimol/B2: 4.5759	Sterimol/B3: 4.7584
Sterimol/B4: 5.22379	Sterimol/L: 16.9872

Surface and Volume Properties
Accessible surface: 545.299	Positive charged surface: 369.539	Negative charged surface: 170.914	Volume: 277.25
Hydrophobic surface: 350.063	Hydrophilic surface: 195.236

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

MMs02899088
PUBCHEM-ZINC02548170