MMsINC Database Search


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MMsINC code: MMs01515540

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

O(CC)c1ccccc1\C=N\NC(=O)C(=O)N

InChI:

InChI=1/C11H13N3O3/c1-2-17-9-6-4-3-5-8(9)7-13-14-11(16)10(12)15/h3-7H,2H2,1H3,(H2,12,15)(H,14,16)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4683 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -2.4264	SlogP: 0.0207	Reactive groups: 0

Topological Properties
Globularity: 0.0103302	Sterimol/B1: 2.37682	Sterimol/B2: 2.37855	Sterimol/B3: 2.53856
Sterimol/B4: 7.99077	Sterimol/L: 14.5

Surface and Volume Properties
Accessible surface: 454.966	Positive charged surface: 304.379	Negative charged surface: 150.587	Volume: 221
Hydrophobic surface: 253.662	Hydrophilic surface: 201.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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.