MMsINC Database Search


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MMsINC code: MMs00135000

Type: Ionized
Formula: C₁₃H₁₀N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2ncnc3n(ncc23)C)ccc1

InChI:

InChI=1/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9712 kcal/mol

Physical Properties
Molecular Weight: 268.256 g/mol	logS: -3.3904	SlogP: 0.8296	Reactive groups: 0

Topological Properties
Globularity: 0.00400104	Sterimol/B1: 2.37147	Sterimol/B2: 2.39328	Sterimol/B3: 4.54119
Sterimol/B4: 4.65397	Sterimol/L: 15.1264

Surface and Volume Properties
Accessible surface: 483.605	Positive charged surface: 302.407	Negative charged surface: 175.512	Volume: 239.125
Hydrophobic surface: 307.429	Hydrophilic surface: 176.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00134999
ASINEX-ZINC00443925