MMsINC Database Search


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MMsINC code: MMs02376922

Type: Ionized
Formula: C₁₁H₉N₄O₂-

SMILES:

O=C([O-])c1nc(nc(N)c1-c1ccccc1)N

InChI:

InChI=1/C11H10N4O2/c12-9-7(6-4-2-1-3-5-6)8(10(16)17)14-11(13)15-9/h1-5H,(H,16,17)(H4,12,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6135 kcal/mol

Physical Properties
Molecular Weight: 229.219 g/mol	logS: -3.45165	SlogP: -0.3285	Reactive groups: 0

Topological Properties
Globularity: 0.126249	Sterimol/B1: 3.44593	Sterimol/B2: 3.4824	Sterimol/B3: 4.38097
Sterimol/B4: 5.08049	Sterimol/L: 12.8892

Surface and Volume Properties
Accessible surface: 421.311	Positive charged surface: 243.307	Negative charged surface: 177.717	Volume: 204.125
Hydrophobic surface: 173.35	Hydrophilic surface: 247.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02376921
NCID-ZINC01873000