MMsINC Database Search


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MMsINC code: MMs03548235

Type: Neutral
Formula: C₁₃H₁₇N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=CN3C(=NC(O)CC3)c2nc1

InChI:

InChI=1/C13H17N5O4/c19-4-8-7(20)3-10(22-8)18-6-14-11-12(18)15-5-17-2-1-9(21)16-13(11)17/h5-10,19-21H,1-4H2/t7-,8+,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5024 kcal/mol

Physical Properties
Molecular Weight: 307.31 g/mol	logS: -1.03662	SlogP: -0.9366	Reactive groups: 0

Topological Properties
Globularity: 0.0528382	Sterimol/B1: 2.7371	Sterimol/B2: 3.30857	Sterimol/B3: 3.43359
Sterimol/B4: 5.72905	Sterimol/L: 15.7027

Surface and Volume Properties
Accessible surface: 525.408	Positive charged surface: 408.136	Negative charged surface: 117.272	Volume: 270.25
Hydrophobic surface: 285.007	Hydrophilic surface: 240.401

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

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Ions/Tautomers related molecules: no related molecules available.