MMsINC Database Search


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MMsINC code: MMs03443384

Type: Neutral
Formula: C₁₀H₁₁N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)C(=O)N

InChI:

InChI=1/C10H11N3O4/c1-17-7-4-2-3-6(5-7)9(15)12-13-10(16)8(11)14/h2-5H,1H3,(H2,11,14)(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4577 kcal/mol

Physical Properties
Molecular Weight: 237.215 g/mol	logS: -2.14444	SlogP: -1.0585	Reactive groups: 0

Topological Properties
Globularity: 0.00341943	Sterimol/B1: 2.37423	Sterimol/B2: 2.3749	Sterimol/B3: 3.21974
Sterimol/B4: 4.86404	Sterimol/L: 16.5154

Surface and Volume Properties
Accessible surface: 447.428	Positive charged surface: 275.077	Negative charged surface: 172.35	Volume: 208
Hydrophobic surface: 222.618	Hydrophilic surface: 224.81

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.