MMsINC Database Search


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MMsINC code: MMs01005660

Type: Ionized
Formula: C₁₂H₁₄N₃O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7689 kcal/mol

Physical Properties
Molecular Weight: 248.262 g/mol	logS: -1.82521	SlogP: 0.02657	Reactive groups: 0

Topological Properties
Globularity: 0.100648	Sterimol/B1: 2.10653	Sterimol/B2: 2.81944	Sterimol/B3: 3.51787
Sterimol/B4: 9.615	Sterimol/L: 12.6324

Surface and Volume Properties
Accessible surface: 479.433	Positive charged surface: 333.257	Negative charged surface: 146.175	Volume: 231.375
Hydrophobic surface: 338.688	Hydrophilic surface: 140.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01005659
CHEMDIV-ZINC06737429