MMsINC Database Search


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MMsINC code: MMs00546760

Type: Ionized
Formula: C₁₁H₈N₅O₂-

SMILES:

O=C1N(CCc2nnn[n-]2)C(=O)c2c1cccc2

InChI:

InChI=1/C11H8N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6511 kcal/mol

Physical Properties
Molecular Weight: 242.218 g/mol	logS: -1.57089	SlogP: -0.33253	Reactive groups: 0

Topological Properties
Globularity: 0.0293414	Sterimol/B1: 2.51726	Sterimol/B2: 2.96001	Sterimol/B3: 3.34561
Sterimol/B4: 4.75669	Sterimol/L: 14.5858

Surface and Volume Properties
Accessible surface: 435.279	Positive charged surface: 187.559	Negative charged surface: 247.72	Volume: 205.125
Hydrophobic surface: 229.969	Hydrophilic surface: 205.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00546759
CHEMBLOCK-ZINC04206703