MMsINC Database Search


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MMsINC code: MMs02400761

Type: Neutral
Formula: C₁₃H₂₀N₅O₄+

SMILES:

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

InChI:

InChI=1/C13H20N5O4/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/h5-7,9-10,13,19-21H,4H2,1-3H3/q+1/t7-,9+,10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.052 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -1.03883	SlogP: -1.27	Reactive groups: 0

Topological Properties
Globularity: 0.0823891	Sterimol/B1: 2.20425	Sterimol/B2: 3.33968	Sterimol/B3: 4.91029
Sterimol/B4: 6.0765	Sterimol/L: 14.2667

Surface and Volume Properties
Accessible surface: 511.557	Positive charged surface: 448.85	Negative charged surface: 62.7064	Volume: 277.625
Hydrophobic surface: 268.401	Hydrophilic surface: 243.156

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.