MMsINC Database Search


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MMsINC code: MMs02381361

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

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

InChI:

InChI=1/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.017 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -1.06311	SlogP: -1.4343	Reactive groups: 0

Topological Properties
Globularity: 0.0771448	Sterimol/B1: 3.42013	Sterimol/B2: 3.83348	Sterimol/B3: 4.1999
Sterimol/B4: 5.04087	Sterimol/L: 15.1501

Surface and Volume Properties
Accessible surface: 503.836	Positive charged surface: 428.806	Negative charged surface: 75.0306	Volume: 264
Hydrophobic surface: 302.546	Hydrophilic surface: 201.29

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.