MMsINC Database Search


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MMsINC code: MMs01802391

Type: Ionized
Formula: C₆H₈N₅O₃-

SMILES:

O=C([O-])C1NC=NN=C1NC(=O)NC

InChI:

InChI=1/C6H9N5O3/c1-7-6(14)10-4-3(5(12)13)8-2-9-11-4/h2-3H,1H3,(H,8,9)(H,12,13)(H2,7,10,11,14)/p-1/t3-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7352 kcal/mol

Physical Properties
Molecular Weight: 198.162 g/mol	logS: -0.76708	SlogP: -3.0211	Reactive groups: 0

Topological Properties
Globularity: 0.0276918	Sterimol/B1: 2.36978	Sterimol/B2: 3.1041	Sterimol/B3: 3.96848
Sterimol/B4: 4.54068	Sterimol/L: 12.0817

Surface and Volume Properties
Accessible surface: 365.078	Positive charged surface: 241.863	Negative charged surface: 123.215	Volume: 164.25
Hydrophobic surface: 130.974	Hydrophilic surface: 234.104

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01802390
IBS-ZINC02205786