MMsINC Database Search


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MMsINC code: MMs01082626

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCO

InChI:

InChI=1/C12H13N3O3/c16-6-5-13-11(17)7-15-8-14-10-4-2-1-3-9(10)12(15)18/h1-4,8,16H,5-7H2,(H,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1307 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -1.95177	SlogP: -0.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0525957	Sterimol/B1: 2.65606	Sterimol/B2: 2.88013	Sterimol/B3: 3.67268
Sterimol/B4: 5.47613	Sterimol/L: 15.5891

Surface and Volume Properties
Accessible surface: 474.393	Positive charged surface: 323.35	Negative charged surface: 151.043	Volume: 226.625
Hydrophobic surface: 310.501	Hydrophilic surface: 163.892

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.