MMsINC Database Search


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MMsINC code: MMs03822966

Type: Neutral
Formula: C₁₁H₁₁N₃O₃

SMILES:

O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)C)C

InChI:

InChI=1/C11H11N3O3/c1-6(15)7-3-4-8-9(5-7)13-10(12-8)14-11(16)17-2/h3-5H,1-2H3,(H2,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7226 kcal/mol

Physical Properties
Molecular Weight: 233.227 g/mol	logS: -2.9975	SlogP: 1.9438	Reactive groups: 0

Topological Properties
Globularity: 0.00740471	Sterimol/B1: 2.37459	Sterimol/B2: 2.37558	Sterimol/B3: 3.53113
Sterimol/B4: 5.08845	Sterimol/L: 16.0554

Surface and Volume Properties
Accessible surface: 443.942	Positive charged surface: 288.345	Negative charged surface: 155.597	Volume: 208
Hydrophobic surface: 283.26	Hydrophilic surface: 160.682

Pharmacophoric Properties
Hydrogen bond donors: 3	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.