MMsINC Database Search


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MMsINC code: MMs00432613

Type: Neutral
Formula: C₁₀H₁₀N₄O₅

SMILES:

O=C1N=CNc2n(cnc12)C(OC(CO)C=O)C=O

InChI:

InChI=1/C10H10N4O5/c15-1-6(2-16)19-7(3-17)14-5-13-8-9(14)11-4-12-10(8)18/h1,3-7,16H,2H2,(H,11,12,18)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7633 kcal/mol

Physical Properties
Molecular Weight: 266.213 g/mol	logS: -0.93607	SlogP: -1.1535	Reactive groups: 1

Topological Properties
Globularity: 0.131129	Sterimol/B1: 2.45107	Sterimol/B2: 3.60616	Sterimol/B3: 4.86686
Sterimol/B4: 5.26666	Sterimol/L: 12.985

Surface and Volume Properties
Accessible surface: 445.054	Positive charged surface: 300.685	Negative charged surface: 144.369	Volume: 219.25
Hydrophobic surface: 170.483	Hydrophilic surface: 274.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.