MMsINC Database Search


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MMsINC code: MMs01605047

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)N1CCC1

InChI:

InChI=1/C13H13N3O3/c17-11(15-6-3-7-15)8-16-13(19)10-5-2-1-4-9(10)12(18)14-16/h1-2,4-5H,3,6-8H2,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2514 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.2491	SlogP: 0.0195	Reactive groups: 0

Topological Properties
Globularity: 0.0540419	Sterimol/B1: 3.19196	Sterimol/B2: 3.53855	Sterimol/B3: 3.83943
Sterimol/B4: 5.05713	Sterimol/L: 15.404

Surface and Volume Properties
Accessible surface: 473.282	Positive charged surface: 188.666	Negative charged surface: 152.204	Volume: 236
Hydrophobic surface: 317.414	Hydrophilic surface: 155.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.