MMsINC Database Search


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MMsINC code: MMs00519792

Type: Neutral
Formula: C₁₀H₁₃N₃O₃

SMILES:

O(CC)C(=O)NC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C10H13N3O3/c1-3-16-10(15)13-9(14)12-8-6-7(2)4-5-11-8/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.77922 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -1.74657	SlogP: 1.66802	Reactive groups: 0

Topological Properties
Globularity: 0.00923821	Sterimol/B1: 2.40859	Sterimol/B2: 2.54777	Sterimol/B3: 2.93872
Sterimol/B4: 4.93614	Sterimol/L: 16.6539

Surface and Volume Properties
Accessible surface: 458.963	Positive charged surface: 324.171	Negative charged surface: 134.792	Volume: 207.25
Hydrophobic surface: 303.263	Hydrophilic surface: 155.7

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.