MMsINC Database Search


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MMsINC code: MMs02294114

Type: Neutral
Formula: C₁₁H₁₆N₆O₃

SMILES:

OC1C(O)C(n2c3nc(nc(N)c3nc2)N)CC1CO

InChI:

InChI=1/C11H16N6O3/c12-9-6-10(16-11(13)15-9)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h3-5,7-8,18-20H,1-2H2,(H4,12,13,15,16)/t4-,5-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3576 kcal/mol

Physical Properties
Molecular Weight: 280.288 g/mol	logS: -1.54003	SlogP: -1.6387	Reactive groups: 0

Topological Properties
Globularity: 0.121766	Sterimol/B1: 2.38897	Sterimol/B2: 3.69087	Sterimol/B3: 4.24644
Sterimol/B4: 6.3286	Sterimol/L: 14.6265

Surface and Volume Properties
Accessible surface: 490.147	Positive charged surface: 381.146	Negative charged surface: 109.001	Volume: 243.625
Hydrophobic surface: 158.118	Hydrophilic surface: 332.029

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.