MMsINC Database Search


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MMsINC code: MMs00341579

Type: Ionized
Formula: C₁₃H₁₀N₃O₃-

SMILES:

o1c2c(nc(nc2NCC(=O)[O-])C)c2c1cccc2

InChI:

InChI=1/C13H11N3O3/c1-7-15-11-8-4-2-3-5-9(8)19-12(11)13(16-7)14-6-10(17)18/h2-5H,6H2,1H3,(H,17,18)(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1935 kcal/mol

Physical Properties
Molecular Weight: 256.241 g/mol	logS: -3.90485	SlogP: 0.84622	Reactive groups: 0

Topological Properties
Globularity: 0.0111555	Sterimol/B1: 2.18209	Sterimol/B2: 2.39029	Sterimol/B3: 2.52065
Sterimol/B4: 8.80257	Sterimol/L: 14.4475

Surface and Volume Properties
Accessible surface: 471.505	Positive charged surface: 271.831	Negative charged surface: 193.587	Volume: 228
Hydrophobic surface: 316.052	Hydrophilic surface: 155.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00341578
ASINEX-ZINC04487966