MMsINC Database Search


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

MMsINC code: MMs02381141

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

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

InChI:

InChI=1/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1525 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.49243	SlogP: -0.8569	Reactive groups: 0

Topological Properties
Globularity: 0.0893595	Sterimol/B1: 2.76122	Sterimol/B2: 2.92761	Sterimol/B3: 3.62061
Sterimol/B4: 5.11321	Sterimol/L: 12.8332

Surface and Volume Properties
Accessible surface: 432.018	Positive charged surface: 331.781	Negative charged surface: 100.237	Volume: 216.5
Hydrophobic surface: 161.374	Hydrophilic surface: 270.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.