MMsINC Database Search


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MMsINC code: MMs00829850

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C(Nc1ccccc1)c1nn(cc1)C(=O)CC

InChI:

InChI=1/C13H13N3O2/c1-2-12(17)16-9-8-11(15-16)13(18)14-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9694 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.43428	SlogP: 2.1856	Reactive groups: 0

Topological Properties
Globularity: 0.0177788	Sterimol/B1: 2.42312	Sterimol/B2: 2.5609	Sterimol/B3: 2.78099
Sterimol/B4: 6.61483	Sterimol/L: 15.5112

Surface and Volume Properties
Accessible surface: 483.418	Positive charged surface: 281.857	Negative charged surface: 201.561	Volume: 231.375
Hydrophobic surface: 342.984	Hydrophilic surface: 140.434

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.