MMsINC Database Search


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MMsINC code: MMs03211906

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

O(C(CC)C)C(=O)C(O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H17N5O3/c1-3-7(2)20-12(19)8(18)4-17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18H,3-4H2,1-2H3,(H2,13,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4766 kcal/mol

Physical Properties
Molecular Weight: 279.3 g/mol	logS: -2.45991	SlogP: 0.3775	Reactive groups: 0

Topological Properties
Globularity: 0.0798599	Sterimol/B1: 2.25367	Sterimol/B2: 2.45611	Sterimol/B3: 5.25147
Sterimol/B4: 5.28058	Sterimol/L: 15.7278

Surface and Volume Properties
Accessible surface: 519.662	Positive charged surface: 385.872	Negative charged surface: 133.791	Volume: 257.375
Hydrophobic surface: 258.819	Hydrophilic surface: 260.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.