MMsINC Database Search


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MMsINC code: MMs02509867

Type: Neutral
Formula: C₁₂H₁₇N₅O₆

SMILES:

O1CC(O)C(O)C(O)C1n1c2N=C(OC)N(C)C(=O)c2nc1N

InChI:

InChI=1/C12H17N5O6/c1-16-9(21)5-8(15-12(16)22-2)17(11(13)14-5)10-7(20)6(19)4(18)3-23-10/h4,6-7,10,18-20H,3H2,1-2H3,(H2,13,14)/t4-,6-,7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7612 kcal/mol

Physical Properties
Molecular Weight: 327.297 g/mol	logS: -1.0119	SlogP: -2.1082	Reactive groups: 0

Topological Properties
Globularity: 0.0853439	Sterimol/B1: 3.59451	Sterimol/B2: 4.07869	Sterimol/B3: 4.68653
Sterimol/B4: 5.82244	Sterimol/L: 13.835

Surface and Volume Properties
Accessible surface: 517.51	Positive charged surface: 422.448	Negative charged surface: 95.062	Volume: 272
Hydrophobic surface: 278.289	Hydrophilic surface: 239.221

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.