MMsINC Database Search


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MMsINC code: MMs02360791

Type: Ionized
Formula: C₁₂H₁₆N₃O₂-

SMILES:

O=C([O-])c1ccccc1N=NN(CCCC)C

InChI:

InChI=1/C12H17N3O2/c1-3-4-9-15(2)14-13-11-8-6-5-7-10(11)12(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)/p-1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2456 kcal/mol

Physical Properties
Molecular Weight: 234.279 g/mol	logS: -2.50074	SlogP: 1.7807	Reactive groups: 0

Topological Properties
Globularity: 0.050166	Sterimol/B1: 3.07246	Sterimol/B2: 3.34035	Sterimol/B3: 3.65551
Sterimol/B4: 5.7493	Sterimol/L: 14.7067

Surface and Volume Properties
Accessible surface: 484.722	Positive charged surface: 313.457	Negative charged surface: 171.265	Volume: 234.875
Hydrophobic surface: 386.111	Hydrophilic surface: 98.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02360790
NCID-ZINC01746221