MMsINC Database Search


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

MMsINC code: MMs02893363

Type: Neutral
Formula: C₇H₉N₃O₃

SMILES:

OC(=O)C(NC=O)Cc1nc[nH]c1

InChI:

InChI=1/C7H9N3O3/c11-4-10-6(7(12)13)1-5-2-8-3-9-5/h2-4,6H,1H2,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3289 kcal/mol

Physical Properties
Molecular Weight: 183.167 g/mol	logS: -0.24174	SlogP: -0.84863	Reactive groups: 0

Topological Properties
Globularity: 0.170226	Sterimol/B1: 2.54165	Sterimol/B2: 3.02355	Sterimol/B3: 4.25523
Sterimol/B4: 5.25651	Sterimol/L: 10.6679

Surface and Volume Properties
Accessible surface: 367.74	Positive charged surface: 261.034	Negative charged surface: 106.706	Volume: 160.75
Hydrophobic surface: 147.36	Hydrophilic surface: 220.38

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.