MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02315551

Type: Neutral
Formula: C₁₀H₁₁N₅O₄

SMILES:

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

InChI:

InChI=1/C10H11N5O4/c11-9-8-10(13-4-12-9)15(5-14-8)7(3-18)19-6(1-16)2-17/h1,3-7,17H,2H2,(H2,11,12,13)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6864 kcal/mol

Physical Properties
Molecular Weight: 265.229 g/mol	logS: -1.28402	SlogP: -1.2221	Reactive groups: 1

Topological Properties
Globularity: 0.108985	Sterimol/B1: 2.4723	Sterimol/B2: 3.48268	Sterimol/B3: 4.87349
Sterimol/B4: 5.43872	Sterimol/L: 13.7719

Surface and Volume Properties
Accessible surface: 460.779	Positive charged surface: 345.253	Negative charged surface: 115.525	Volume: 224.125
Hydrophobic surface: 163.825	Hydrophilic surface: 296.954

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.