MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03546691

Type: Ionized
Formula: C₁₁H₁₃N₄O₂-

SMILES:

O=C([O-])C(NN)(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H14N4O2/c12-11(15-13,10(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,14-15H,5,12-13H2,(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6879 kcal/mol

Physical Properties
Molecular Weight: 233.251 g/mol	logS: -1.38471	SlogP: -1.42143	Reactive groups: 0

Topological Properties
Globularity: 0.0956986	Sterimol/B1: 2.53986	Sterimol/B2: 3.17639	Sterimol/B3: 4.10524
Sterimol/B4: 6.24521	Sterimol/L: 13.1873

Surface and Volume Properties
Accessible surface: 426.341	Positive charged surface: 246.382	Negative charged surface: 175.721	Volume: 217.5
Hydrophobic surface: 207.78	Hydrophilic surface: 218.561

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03546690
PUBCHEM-ZINC06117671