MMsINC Database Search


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

MMsINC code: MMs02865591

Type: Neutral
Formula: C₁₀H₁₁N₅O₄

SMILES:

O1C(CO)C(=O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9511 kcal/mol

Physical Properties
Molecular Weight: 265.229 g/mol	logS: -1.49657	SlogP: -1.6763	Reactive groups: 0

Topological Properties
Globularity: 0.05755	Sterimol/B1: 2.22275	Sterimol/B2: 2.69296	Sterimol/B3: 3.83766
Sterimol/B4: 5.42881	Sterimol/L: 13.6558

Surface and Volume Properties
Accessible surface: 450.671	Positive charged surface: 334.303	Negative charged surface: 116.369	Volume: 218.625
Hydrophobic surface: 153.158	Hydrophilic surface: 297.513

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.