MMsINC Database Search


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MMsINC code: MMs02390943

Type: Neutral
Formula: C₁₂H₁₃N₃O₆

SMILES:

O1C(C(O)\C=N\NC(=O)c2ccncc2)C(O)C(O)C1=O

InChI:

InChI=1/C12H13N3O6/c16-7(10-8(17)9(18)12(20)21-10)5-14-15-11(19)6-1-3-13-4-2-6/h1-5,7-10,16-18H,(H,15,19)/b14-5+/t7-,8+,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.556 kcal/mol

Physical Properties
Molecular Weight: 295.251 g/mol	logS: -0.4615	SlogP: -2.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0677951	Sterimol/B1: 2.48852	Sterimol/B2: 3.3928	Sterimol/B3: 4.94886
Sterimol/B4: 4.98126	Sterimol/L: 15.6748

Surface and Volume Properties
Accessible surface: 505.872	Positive charged surface: 347.042	Negative charged surface: 158.83	Volume: 248.625
Hydrophobic surface: 250.82	Hydrophilic surface: 255.052

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.