MMsINC Database Search


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MMsINC code: MMs02380479

Type: Neutral
Formula: C₆H₈N₂O₃

SMILES:

O=C1NC(=O)NC(=O)C1(C)C

InChI:

InChI=1/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.8632 kcal/mol

Physical Properties
Molecular Weight: 156.141 g/mol	logS: -0.81325	SlogP: -0.6214	Reactive groups: 0

Topological Properties
Globularity: 0.335531	Sterimol/B1: 2.38266	Sterimol/B2: 4.1142	Sterimol/B3: 4.11711
Sterimol/B4: 4.85791	Sterimol/L: 8.78452

Surface and Volume Properties
Accessible surface: 304.137	Positive charged surface: 171.434	Negative charged surface: 132.702	Volume: 133.25
Hydrophobic surface: 90.1719	Hydrophilic surface: 213.9651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.