MMsINC Database Search


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MMsINC code: MMs00424647

Type: Ionized
Formula: C₁₃H₁₀N₃O₃-

SMILES:

o1c2c(ncnc2NC(C(=O)[O-])C)c2c1cccc2

InChI:

InChI=1/C13H11N3O3/c1-7(13(17)18)16-12-11-10(14-6-15-12)8-4-2-3-5-9(8)19-11/h2-7H,1H3,(H,17,18)(H,14,15,16)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8413 kcal/mol

Physical Properties
Molecular Weight: 256.241 g/mol	logS: -4.23977	SlogP: 0.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0312373	Sterimol/B1: 2.29875	Sterimol/B2: 3.70795	Sterimol/B3: 4.68499
Sterimol/B4: 5.02224	Sterimol/L: 14.5325

Surface and Volume Properties
Accessible surface: 460.021	Positive charged surface: 266.387	Negative charged surface: 189.112	Volume: 227.625
Hydrophobic surface: 273.04	Hydrophilic surface: 186.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00424646
ASINEX-ZINC04992564