MMsINC Database Search


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MMsINC code: MMs03076513

Type: Neutral
Formula: C₉H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(C(=O)N)c1N

InChI:

InChI=1/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.889 kcal/mol

Physical Properties
Molecular Weight: 258.234 g/mol	logS: 0.11512	SlogP: -2.7288	Reactive groups: 0

Topological Properties
Globularity: 0.0615533	Sterimol/B1: 2.86315	Sterimol/B2: 2.95878	Sterimol/B3: 3.09103
Sterimol/B4: 5.6571	Sterimol/L: 13.6658

Surface and Volume Properties
Accessible surface: 446.152	Positive charged surface: 333.392	Negative charged surface: 112.76	Volume: 214.75
Hydrophobic surface: 145.796	Hydrophilic surface: 300.356

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

MMs03076514
PUBCHEM-ZINC03798074