MMsINC Database Search


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MMsINC code: MMs02348232

Type: Ionized
Formula: C₁₁H₈N₃O₂-

SMILES:

O=C([O-])c1cnc(nc1-c1ccccc1)N

InChI:

InChI=1/C11H9N3O2/c12-11-13-6-8(10(15)16)9(14-11)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H2,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0119554 kcal/mol

Physical Properties
Molecular Weight: 214.204 g/mol	logS: -3.23539	SlogP: 0.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0810394	Sterimol/B1: 2.80877	Sterimol/B2: 3.45965	Sterimol/B3: 3.67078
Sterimol/B4: 6.00218	Sterimol/L: 11.8708

Surface and Volume Properties
Accessible surface: 401.295	Positive charged surface: 225.022	Negative charged surface: 174.694	Volume: 193.75
Hydrophobic surface: 217.178	Hydrophilic surface: 184.117

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

search links for this molecule:

Parent related molecule:

MMs02348231
NCID-ZINC01724223