MMsINC Database Search


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MMsINC code: MMs02817124

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(COC1CO)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O3/c11-9-8-10(13-4-12-9)15(5-14-8)1-6-3-17-7(2-16)18-6/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.56 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.5104	SlogP: -0.5913	Reactive groups: 0

Topological Properties
Globularity: 0.0835164	Sterimol/B1: 2.45769	Sterimol/B2: 2.46729	Sterimol/B3: 4.07856
Sterimol/B4: 6.86315	Sterimol/L: 12.6295

Surface and Volume Properties
Accessible surface: 447.087	Positive charged surface: 377.91	Negative charged surface: 69.1768	Volume: 217.625
Hydrophobic surface: 238.514	Hydrophilic surface: 208.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.