MMsINC Database Search


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MMsINC code: MMs03349107

Type: Ionized
Formula: C₁₂H₁₆N₃O₂-

SMILES:

O=C([O-])CCCc1ccc(N=NN(C)C)cc1

InChI:

InChI=1/C12H17N3O2/c1-15(2)14-13-11-8-6-10(7-9-11)4-3-5-12(16)17/h6-9H,3-5H2,1-2H3,(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)=36.0677 kcal/mol

Physical Properties
Molecular Weight: 234.279 g/mol	logS: -1.91515	SlogP: 1.31947	Reactive groups: 0

Topological Properties
Globularity: 0.0520116	Sterimol/B1: 2.36395	Sterimol/B2: 2.66512	Sterimol/B3: 4.16261
Sterimol/B4: 4.52074	Sterimol/L: 17.0855

Surface and Volume Properties
Accessible surface: 499.543	Positive charged surface: 345.442	Negative charged surface: 154.1	Volume: 234
Hydrophobic surface: 401.239	Hydrophilic surface: 98.304

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

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Parent related molecule:

MMs03349106
PUBCHEM-ZINC05688712