MMsINC Database Search


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MMsINC code: MMs03176817

Type: Neutral
Formula: C₁₂H₁₇N₅O₅

SMILES:

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

InChI:

InChI=1/C12H17N5O5/c13-10-7-11(15-3-14-10)17(4-16-7)12-8(21)5(1-18)9(22-12)6(20)2-19/h3-6,8-9,12,18-21H,1-2H2,(H2,13,14,15)/t5-,6+,8-,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5439 kcal/mol

Physical Properties
Molecular Weight: 311.298 g/mol	logS: -0.83647	SlogP: -2.276	Reactive groups: 0

Topological Properties
Globularity: 0.135521	Sterimol/B1: 2.20982	Sterimol/B2: 3.77504	Sterimol/B3: 5.3893
Sterimol/B4: 5.4907	Sterimol/L: 14.5497

Surface and Volume Properties
Accessible surface: 506.789	Positive charged surface: 393.338	Negative charged surface: 113.451	Volume: 264.875
Hydrophobic surface: 188.658	Hydrophilic surface: 318.131

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.