MMsINC Database Search


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MMsINC code: MMs03202308

Type: Neutral
Formula: C₇H₆N₄O₃

SMILES:

O=C1N=CN(OC(=O)C)c2nc[nH]c12

InChI:

InChI=1/C7H6N4O3/c1-4(12)14-11-3-10-7(13)5-6(11)9-2-8-5/h2-3H,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0322 kcal/mol

Physical Properties
Molecular Weight: 194.15 g/mol	logS: -1.57759	SlogP: -0.1237	Reactive groups: 0

Topological Properties
Globularity: 0.0423404	Sterimol/B1: 2.54969	Sterimol/B2: 3.14187	Sterimol/B3: 4.01559
Sterimol/B4: 4.79164	Sterimol/L: 10.7196

Surface and Volume Properties
Accessible surface: 356.124	Positive charged surface: 218.916	Negative charged surface: 137.208	Volume: 156
Hydrophobic surface: 178.505	Hydrophilic surface: 177.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.