MMsINC Database Search


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MMsINC code: MMs03435081

Type: Ionized
Formula: C₁₂H₁₀N₃O₂-

SMILES:

O=C([O-])c1ccc(Nc2ncc(N)cc2)cc1

InChI:

InChI=1/C12H11N3O2/c13-9-3-6-11(14-7-9)15-10-4-1-8(2-5-10)12(16)17/h1-7H,13H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8005 kcal/mol

Physical Properties
Molecular Weight: 228.231 g/mol	logS: -2.00905	SlogP: 0.7709	Reactive groups: 0

Topological Properties
Globularity: 0.00749741	Sterimol/B1: 2.29703	Sterimol/B2: 2.55537	Sterimol/B3: 3.05692
Sterimol/B4: 4.96912	Sterimol/L: 15.34

Surface and Volume Properties
Accessible surface: 441.019	Positive charged surface: 252.927	Negative charged surface: 188.092	Volume: 213.125
Hydrophobic surface: 258.855	Hydrophilic surface: 182.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03435080
PUBCHEM-ZINC05899010