MMsINC Database Search


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MMsINC code: MMs03433192

Type: Ionized
Formula: C₁₃H₁₂N₃O₂-

SMILES:

O=C([O-])c1cc(C)c(Nc2ncc(N)cc2)cc1

InChI:

InChI=1/C13H13N3O2/c1-8-6-9(13(17)18)2-4-11(8)16-12-5-3-10(14)7-15-12/h2-7H,14H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3515 kcal/mol

Physical Properties
Molecular Weight: 242.258 g/mol	logS: -2.16952	SlogP: 1.07932	Reactive groups: 0

Topological Properties
Globularity: 0.0178541	Sterimol/B1: 2.00376	Sterimol/B2: 2.35376	Sterimol/B3: 2.88898
Sterimol/B4: 7.29882	Sterimol/L: 15.287

Surface and Volume Properties
Accessible surface: 467.342	Positive charged surface: 274.042	Negative charged surface: 193.301	Volume: 229.75
Hydrophobic surface: 293.482	Hydrophilic surface: 173.86

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:

MMs03433191
PUBCHEM-ZINC05894946