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MMsINC code: MMs02043469

Type: Neutral
Formula: C₁₃H₁₈N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(\N=C\N(C)C)c2nc1

InChI:

InChI=1/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/b17-5+/t7-,9+,10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.434 kcal/mol

Physical Properties
Molecular Weight: 322.325 g/mol	logS: -1.32895	SlogP: -1.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0385908	Sterimol/B1: 2.15494	Sterimol/B2: 3.2421	Sterimol/B3: 3.80761
Sterimol/B4: 7.05116	Sterimol/L: 17.3955

Surface and Volume Properties
Accessible surface: 564.649	Positive charged surface: 479.923	Negative charged surface: 84.7258	Volume: 285.375
Hydrophobic surface: 322.308	Hydrophilic surface: 242.341

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

MMs02043470
IFLAB-ZINC04338555