MMsINC Database Search


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MMsINC code: MMs01086104

Type: Neutral
Formula: C₁₂H₁₄N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCC(N)C)cc1

InChI:

InChI=1/C12H14N4O2/c1-8(13)7-15-10-4-5-11(16(17)18)9-3-2-6-14-12(9)10/h2-6,8,15H,7,13H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4009 kcal/mol

Physical Properties
Molecular Weight: 246.27 g/mol	logS: -2.57868	SlogP: 1.9021	Reactive groups: 0

Topological Properties
Globularity: 0.0229529	Sterimol/B1: 2.58439	Sterimol/B2: 2.95904	Sterimol/B3: 4.2464
Sterimol/B4: 5.87734	Sterimol/L: 13.9249

Surface and Volume Properties
Accessible surface: 459.569	Positive charged surface: 276.927	Negative charged surface: 177.235	Volume: 229.75
Hydrophobic surface: 287.926	Hydrophilic surface: 171.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01086105
CHEMSTAR-ZINC03998835