MMsINC Database Search


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MMsINC code: MMs01888447

Type: Ionized
Formula: C₁₂H₁₆N₅O₄+

SMILES:

O(C(=O)c1cc(cc(NC(NC(=[NH2+])N)=N)c1)C(OC)=O)C

InChI:

InChI=1/C12H15N5O4/c1-20-9(18)6-3-7(10(19)21-2)5-8(4-6)16-12(15)17-11(13)14/h3-5H,1-2H3,(H6,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-73.0815 kcal/mol

Physical Properties
Molecular Weight: 294.291 g/mol	logS: -2.9033	SlogP: -1.73013	Reactive groups: 0

Topological Properties
Globularity: 0.0321308	Sterimol/B1: 1.98024	Sterimol/B2: 2.42194	Sterimol/B3: 3.29723
Sterimol/B4: 9.40755	Sterimol/L: 16.2418

Surface and Volume Properties
Accessible surface: 547.374	Positive charged surface: 419.819	Negative charged surface: 127.555	Volume: 264
Hydrophobic surface: 263.831	Hydrophilic surface: 283.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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:

MMs01888446
IBS-ZINC04677092