MMsINC Database Search


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MMsINC code: MMs03690017

Type: Neutral
Formula: C₁₃H₁₈N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2\N=C\N(C)C

InChI:

InChI=1/C13H18N6O4/c1-18(2)6-16-11-7-3-17-19(12(7)15-5-14-11)13-10(22)9(21)8(4-20)23-13/h3,5-6,8-10,13,20-22H,4H2,1-2H3/b16-6+/t8-,9+,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.484 kcal/mol

Physical Properties
Molecular Weight: 322.325 g/mol	logS: -1.19197	SlogP: -1.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0544298	Sterimol/B1: 2.02541	Sterimol/B2: 4.07007	Sterimol/B3: 4.31073
Sterimol/B4: 7.20128	Sterimol/L: 17.4118

Surface and Volume Properties
Accessible surface: 570.409	Positive charged surface: 488.818	Negative charged surface: 76.5778	Volume: 286.75
Hydrophobic surface: 345.261	Hydrophilic surface: 225.148

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.