MMsINC Database Search


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MMsINC code: MMs01088475

Type: Neutral
Formula: C₁₁H₁₅N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1NNC(=O)c1cccnc1

InChI:

InChI=1/C11H15N3O5/c15-5-7-8(16)9(17)11(19-7)14-13-10(18)6-2-1-3-12-4-6/h1-4,7-9,11,14-17H,5H2,(H,13,18)/t7-,8+,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.339 kcal/mol

Physical Properties
Molecular Weight: 269.257 g/mol	logS: 0.46525	SlogP: -2.245	Reactive groups: 0

Topological Properties
Globularity: 0.0801379	Sterimol/B1: 3.39016	Sterimol/B2: 3.74171	Sterimol/B3: 4.67487
Sterimol/B4: 4.74298	Sterimol/L: 14.8784

Surface and Volume Properties
Accessible surface: 490.779	Positive charged surface: 353.682	Negative charged surface: 137.097	Volume: 234.75
Hydrophobic surface: 268.957	Hydrophilic surface: 221.822

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.