MMsINC Database Search


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MMsINC code: MMs02028507

Type: Ionized
Formula: C₁₂H₁₂N₅O₂-

SMILES:

O=C([O-])C1CCN(CC1)c1ncnc2nccnc12

InChI:

InChI=1/C12H13N5O2/c18-12(19)8-1-5-17(6-2-8)11-9-10(15-7-16-11)14-4-3-13-9/h3-4,7-8H,1-2,5-6H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2267 kcal/mol

Physical Properties
Molecular Weight: 258.261 g/mol	logS: -1.62782	SlogP: -0.6139	Reactive groups: 0

Topological Properties
Globularity: 0.0825024	Sterimol/B1: 2.54075	Sterimol/B2: 3.00919	Sterimol/B3: 3.95896
Sterimol/B4: 7.33121	Sterimol/L: 13.0146

Surface and Volume Properties
Accessible surface: 448.436	Positive charged surface: 332.57	Negative charged surface: 115.866	Volume: 229.75
Hydrophobic surface: 255.729	Hydrophilic surface: 192.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02028506
IFLAB-ZINC04243467