MMsINC Database Search


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MMsINC code: MMs02400758

Type: Ionized
Formula: C₁₃H₁₉N₅O₄

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc([N+](C)(C)C)c2nc1

InChI:

InChI=1/C13H19N5O4/c1-18(2,3)12-8-11(14-5-15-12)17(6-16-8)13-10(21)9(20)7(4-19)22-13/h5-7,9-10,13,19-20H,4H2,1-3H3/t7-,9+,10+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6838 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -1.11035	SlogP: -0.8318	Reactive groups: 0

Topological Properties
Globularity: 0.0928133	Sterimol/B1: 2.23858	Sterimol/B2: 3.39619	Sterimol/B3: 5.06167
Sterimol/B4: 5.21029	Sterimol/L: 15.2728

Surface and Volume Properties
Accessible surface: 520.28	Positive charged surface: 421.572	Negative charged surface: 98.7083	Volume: 277.875
Hydrophobic surface: 300.085	Hydrophilic surface: 220.195

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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:

MMs02400757
NCID-ZINC04758482