MMsINC Database Search


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MMsINC code: MMs02423484

Type: Neutral
Formula: C₁₄H₂₂N₆O₃

SMILES:

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

InChI:

InChI=1/C14H22N6O3/c1-18(2)10-8(5-21)23-14(11(10)22)20-7-17-9-12(19(3)4)15-6-16-13(9)20/h6-8,10-11,14,21-22H,5H2,1-4H3/t8-,10+,11+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.427 kcal/mol

Physical Properties
Molecular Weight: 322.369 g/mol	logS: -1.26964	SlogP: -0.8314	Reactive groups: 0

Topological Properties
Globularity: 0.0633566	Sterimol/B1: 3.26592	Sterimol/B2: 4.19486	Sterimol/B3: 4.40216
Sterimol/B4: 5.8016	Sterimol/L: 15.2195

Surface and Volume Properties
Accessible surface: 536.664	Positive charged surface: 487.289	Negative charged surface: 49.3744	Volume: 295.5
Hydrophobic surface: 381.469	Hydrophilic surface: 155.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.