MMsINC Database Search


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MMsINC code: MMs02327482

Type: Neutral
Formula: C₁₁H₁₃N₅O₅

SMILES:

O(C(n1c2ncnc(N)c2nc1)(CO)C=O)C(CO)C=O

InChI:

InChI=1/C11H13N5O5/c12-9-8-10(14-5-13-9)16(6-15-8)11(3-19,4-20)21-7(1-17)2-18/h1,3,5-7,18,20H,2,4H2,(H2,12,13,14)/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.78 kcal/mol

Physical Properties
Molecular Weight: 295.255 g/mol	logS: -1.25671	SlogP: -1.8596	Reactive groups: 1

Topological Properties
Globularity: 0.1176	Sterimol/B1: 2.46762	Sterimol/B2: 3.6336	Sterimol/B3: 4.55468
Sterimol/B4: 5.6366	Sterimol/L: 13.7939

Surface and Volume Properties
Accessible surface: 475.721	Positive charged surface: 369.96	Negative charged surface: 105.761	Volume: 244.125
Hydrophobic surface: 170.224	Hydrophilic surface: 305.497

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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.