MMsINC Database Search


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MMsINC code: MMs00804633

Type: Neutral
Formula: C₆H₉N₃O₃

SMILES:

O=C1NC(=O)CN(C1)CC(=O)N

InChI:

InChI=1/C6H9N3O3/c7-4(10)1-9-2-5(11)8-6(12)3-9/h1-3H2,(H2,7,10)(H,8,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8607 kcal/mol

Physical Properties
Molecular Weight: 171.156 g/mol	logS: -0.47571	SlogP: -2.5699	Reactive groups: 0

Topological Properties
Globularity: 0.077006	Sterimol/B1: 2.37957	Sterimol/B2: 2.85018	Sterimol/B3: 2.96466
Sterimol/B4: 5.62243	Sterimol/L: 10.5553

Surface and Volume Properties
Accessible surface: 332.086	Positive charged surface: 219.995	Negative charged surface: 112.091	Volume: 142.625
Hydrophobic surface: 98.5813	Hydrophilic surface: 233.5047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.