MMsINC Database Search


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MMsINC code: MMs03783416

Type: Ionized
Formula: C₈H₁₂N₄O₅

SMILES:

O1C(C[NH3+])C(O)C([O-])C1N1N=CC(=O)NC1=O

InChI:

InChI=1/C8H11N4O5/c9-1-3-5(14)6(15)7(17-3)12-8(16)11-4(13)2-10-12/h2-3,5-7,14H,1,9H2,(H,11,13,16)/q-1/p+1/t3-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.51 kcal/mol

Physical Properties
Molecular Weight: 244.207 g/mol	logS: 0.22065	SlogP: -3.3492	Reactive groups: 0

Topological Properties
Globularity: 0.177797	Sterimol/B1: 2.39814	Sterimol/B2: 2.56491	Sterimol/B3: 5.10603
Sterimol/B4: 5.61765	Sterimol/L: 12.322

Surface and Volume Properties
Accessible surface: 412.236	Positive charged surface: 283.177	Negative charged surface: 129.058	Volume: 195.875
Hydrophobic surface: 111.43	Hydrophilic surface: 300.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
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

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Parent related molecule:

MMs03783415
PUBCHEM-ZINC06526085