MMsINC Database Search


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MMsINC code: MMs02439367

Type: Neutral
Formula: C₉H₁₅N₅O₃

SMILES:

O1C(CO)C(O)CC1n1cnc(C(N)=N)c1N

InChI:

InChI=1/C9H15N5O3/c10-8(11)7-9(12)14(3-13-7)6-1-4(16)5(2-15)17-6/h3-6,15-16H,1-2,12H2,(H3,10,11)/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7882 kcal/mol

Physical Properties
Molecular Weight: 241.251 g/mol	logS: -0.48995	SlogP: -1.51443	Reactive groups: 0

Topological Properties
Globularity: 0.0771529	Sterimol/B1: 3.21388	Sterimol/B2: 3.24584	Sterimol/B3: 3.32177
Sterimol/B4: 4.50452	Sterimol/L: 13.4633

Surface and Volume Properties
Accessible surface: 441.092	Positive charged surface: 328.616	Negative charged surface: 112.476	Volume: 210.625
Hydrophobic surface: 167.871	Hydrophilic surface: 273.221

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02439368
NCID-ZINC05086359