MMsINC Database Search


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MMsINC code: MMs01005659

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O(CCn1c2ncccc2nc1CCC(O)=O)C

InChI:

InChI=1/C12H15N3O3/c1-18-8-7-15-10(4-5-11(16)17)14-9-3-2-6-13-12(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3368 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -1.56476	SlogP: 1.36127	Reactive groups: 0

Topological Properties
Globularity: 0.0934395	Sterimol/B1: 2.28363	Sterimol/B2: 2.8923	Sterimol/B3: 3.55773
Sterimol/B4: 8.97609	Sterimol/L: 13.634

Surface and Volume Properties
Accessible surface: 483.985	Positive charged surface: 360.457	Negative charged surface: 123.528	Volume: 234.875
Hydrophobic surface: 341.868	Hydrophilic surface: 142.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01005660
CHEMDIV-ZINC06737429