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MMsINC code: MMs02899162

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C14H17N3O3/c1-2-20-7-3-6-15-13-11-5-4-10(14(18)19)8-12(11)16-9-17-13/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0862 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.88316	SlogP: 2.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0102512	Sterimol/B1: 2.37498	Sterimol/B2: 2.37546	Sterimol/B3: 3.058
Sterimol/B4: 6.93265	Sterimol/L: 18.6868

Surface and Volume Properties
Accessible surface: 542.274	Positive charged surface: 386.893	Negative charged surface: 149.537	Volume: 263.125
Hydrophobic surface: 331.389	Hydrophilic surface: 210.885

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

MMs02899163
PUBCHEM-ZINC02548303