MMsINC Database Search


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MMsINC code: MMs02257554

Type: Neutral
Formula: C₁₀H₁₃N₃O₃

SMILES:

OCC(NC(=O)c1ccccc1)C(=O)NN

InChI:

InChI=1/C10H13N3O3/c11-13-10(16)8(6-14)12-9(15)7-4-2-1-3-5-7/h1-5,8,14H,6,11H2,(H,12,15)(H,13,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3359 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -1.58696	SlogP: -1.2328	Reactive groups: 0

Topological Properties
Globularity: 0.081144	Sterimol/B1: 3.01333	Sterimol/B2: 3.13753	Sterimol/B3: 3.95829
Sterimol/B4: 4.49522	Sterimol/L: 14.2549

Surface and Volume Properties
Accessible surface: 440.661	Positive charged surface: 269.373	Negative charged surface: 171.288	Volume: 206.875
Hydrophobic surface: 239.084	Hydrophilic surface: 201.577

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.