MMsINC Database Search


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MMsINC code: MMs03537127

Type: Neutral
Formula: C₁₀H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(C=O)C(=NC1=O)N

InChI:

InChI=1/C10H13N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1-2,5-7,9,15-17H,3H2,(H2,11,12,18)/t5-,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9051 kcal/mol

Physical Properties
Molecular Weight: 271.229 g/mol	logS: -0.11455	SlogP: -2.699	Reactive groups: 1

Topological Properties
Globularity: 0.101531	Sterimol/B1: 2.47815	Sterimol/B2: 3.42273	Sterimol/B3: 3.9924
Sterimol/B4: 5.08757	Sterimol/L: 13.2266

Surface and Volume Properties
Accessible surface: 447.464	Positive charged surface: 313.221	Negative charged surface: 134.242	Volume: 221.25
Hydrophobic surface: 134.14	Hydrophilic surface: 313.324

Pharmacophoric Properties
Hydrogen bond donors: 4	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.