MMsINC Database Search


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MMsINC code: MMs03376353

Type: Neutral
Formula: C₁₂H₁₇N₅O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1N)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C12H17N5O6/c1-15-8-5(9(21)16(2)12(15)22)17(11(13)14-8)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)=61.9111 kcal/mol

Physical Properties
Molecular Weight: 327.297 g/mol	logS: -0.57554	SlogP: -2.1859	Reactive groups: 0

Topological Properties
Globularity: 0.0665255	Sterimol/B1: 2.30906	Sterimol/B2: 2.74238	Sterimol/B3: 4.07723
Sterimol/B4: 7.12488	Sterimol/L: 13.8483

Surface and Volume Properties
Accessible surface: 497.606	Positive charged surface: 401.006	Negative charged surface: 96.6003	Volume: 268.75
Hydrophobic surface: 238.96	Hydrophilic surface: 258.646

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.