MMsINC Database Search


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MMsINC code: MMs02423190

Type: Neutral
Formula: C₈H₁₂N₄O₄

SMILES:

O1C(CO)C(O)CC1N1N=CC(=NC1=O)N

InChI:

InChI=1/C8H12N4O4/c9-6-2-10-12(8(15)11-6)7-1-4(14)5(3-13)16-7/h2,4-5,7,13-14H,1,3H2,(H2,9,11,15)/t4-,5-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.453 kcal/mol

Physical Properties
Molecular Weight: 228.208 g/mol	logS: -0.44339	SlogP: -1.7668	Reactive groups: 0

Topological Properties
Globularity: 0.160854	Sterimol/B1: 2.51754	Sterimol/B2: 3.7913	Sterimol/B3: 4.64523
Sterimol/B4: 5.00739	Sterimol/L: 11.8602

Surface and Volume Properties
Accessible surface: 406.326	Positive charged surface: 299.359	Negative charged surface: 106.967	Volume: 191
Hydrophobic surface: 137.618	Hydrophilic surface: 268.708

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.