MMsINC Database Search


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

MMsINC code: MMs03255738

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1CO

InChI:

InChI=1/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7251 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.45472	SlogP: -1.3008	Reactive groups: 0

Topological Properties
Globularity: 0.15659	Sterimol/B1: 2.69195	Sterimol/B2: 3.13146	Sterimol/B3: 4.95086
Sterimol/B4: 4.9718	Sterimol/L: 13.2824

Surface and Volume Properties
Accessible surface: 458.671	Positive charged surface: 352.416	Negative charged surface: 106.255	Volume: 227.875
Hydrophobic surface: 144.351	Hydrophilic surface: 314.32

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.