MMsINC Database Search


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MMsINC code: MMs02415853

Type: Neutral
Formula: C₁₃H₂₀N₅O₃+

SMILES:

O1C(CO)C(O)CC1n1c2ncnc([N+](C)(C)C)c2nc1

InChI:

InChI=1/C13H20N5O3/c1-18(2,3)13-11-12(14-6-15-13)17(7-16-11)10-4-8(20)9(5-19)21-10/h6-10,19-20H,4-5H2,1-3H3/q+1/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0259 kcal/mol

Physical Properties
Molecular Weight: 294.335 g/mol	logS: -1.44314	SlogP: -0.2408	Reactive groups: 0

Topological Properties
Globularity: 0.068363	Sterimol/B1: 2.53277	Sterimol/B2: 2.58322	Sterimol/B3: 4.36067
Sterimol/B4: 6.47617	Sterimol/L: 15.1444

Surface and Volume Properties
Accessible surface: 521.422	Positive charged surface: 458.624	Negative charged surface: 62.7986	Volume: 273.75
Hydrophobic surface: 306.598	Hydrophilic surface: 214.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.