MMsINC Database Search


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

MMsINC code: MMs03239814

Type: Neutral
Formula: C₉H₉N₅O₅

SMILES:

O=C1NC(=Nc2[nH]cnc12)NC(CC(O)=O)C(O)=O

InChI:

InChI=1/C9H9N5O5/c15-4(16)1-3(8(18)19)12-9-13-6-5(7(17)14-9)10-2-11-6/h2-3H,1H2,(H,15,16)(H,18,19)(H3,10,11,12,13,14,17)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.38533 kcal/mol

Physical Properties
Molecular Weight: 267.201 g/mol	logS: -0.97467	SlogP: -1.3419	Reactive groups: 0

Topological Properties
Globularity: 0.150246	Sterimol/B1: 2.3251	Sterimol/B2: 4.40022	Sterimol/B3: 4.67004
Sterimol/B4: 4.83595	Sterimol/L: 12.977

Surface and Volume Properties
Accessible surface: 452.011	Positive charged surface: 284.064	Negative charged surface: 167.947	Volume: 208.125
Hydrophobic surface: 131.54	Hydrophilic surface: 320.471

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03239815
PUBCHEM-ZINC05322988