MMsINC Database Search


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MMsINC code: MMs02437941

Type: Neutral
Formula: C₁₂H₁₇N₅O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=2N=C(N)N(C)C(=O)C=2N(C)C1=O

InChI:

InChI=1/C12H17N5O6/c1-15-5-8(14-11(13)16(2)9(5)21)17(12(15)22)10-7(20)6(19)4(3-18)23-10/h4,6-7,10,18-20H,3H2,1-2H3,(H2,13,14)/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6069 kcal/mol

Physical Properties
Molecular Weight: 327.297 g/mol	logS: -0.44337	SlogP: -3.2514	Reactive groups: 0

Topological Properties
Globularity: 0.0793092	Sterimol/B1: 2.39358	Sterimol/B2: 3.26472	Sterimol/B3: 3.58748
Sterimol/B4: 8.404	Sterimol/L: 12.7616

Surface and Volume Properties
Accessible surface: 509.254	Positive charged surface: 414.883	Negative charged surface: 94.3711	Volume: 271.5
Hydrophobic surface: 251.943	Hydrophilic surface: 257.311

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.