MMsINC Database Search


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MMsINC code: MMs03189314

Type: Neutral
Formula: C₁₀H₁₅N₇O₃

SMILES:

OC1C(O)C(n2nnc3c2nc(nc3N)N)CC1CO

InChI:

InChI=1/C10H15N7O3/c11-8-5-9(14-10(12)13-8)17(16-15-5)4-1-3(2-18)6(19)7(4)20/h3-4,6-7,18-20H,1-2H2,(H4,11,12,13,14)/t3-,4-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3129 kcal/mol

Physical Properties
Molecular Weight: 281.276 g/mol	logS: -0.89211	SlogP: -2.2437	Reactive groups: 0

Topological Properties
Globularity: 0.116059	Sterimol/B1: 2.80006	Sterimol/B2: 4.34686	Sterimol/B3: 4.5726
Sterimol/B4: 5.09224	Sterimol/L: 14.5951

Surface and Volume Properties
Accessible surface: 486.864	Positive charged surface: 368.185	Negative charged surface: 118.679	Volume: 236.375
Hydrophobic surface: 136.698	Hydrophilic surface: 350.166

Pharmacophoric Properties
Hydrogen bond donors: 5	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.