MMsINC Database Search


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MMsINC code: MMs00120609

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\NC(=O)CCC(O)C

InChI:

InChI=1/C13H15N3O3/c1-8(17)6-7-11(18)15-16-12-9-4-2-3-5-10(9)14-13(12)19/h2-5,8,17H,6-7H2,1H3,(H,15,18)(H,14,16,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.251 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.62834	SlogP: 0.62	Reactive groups: 0

Topological Properties
Globularity: 0.0158694	Sterimol/B1: 2.39445	Sterimol/B2: 3.41772	Sterimol/B3: 3.67222
Sterimol/B4: 5.0193	Sterimol/L: 17.5305

Surface and Volume Properties
Accessible surface: 502.796	Positive charged surface: 317.562	Negative charged surface: 185.233	Volume: 242
Hydrophobic surface: 298.844	Hydrophilic surface: 203.952

Pharmacophoric Properties
Hydrogen bond donors: 3	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.