MMsINC Database Search


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MMsINC code: MMs02755277

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(CC(=O)Nc1ncccn1)c1cc(ccc1)C

InChI:

InChI=1/C13H13N3O2/c1-10-4-2-5-11(8-10)18-9-12(17)16-13-14-6-3-7-15-13/h2-8H,9H2,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6488 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.41021	SlogP: 1.80252	Reactive groups: 0

Topological Properties
Globularity: 0.00543241	Sterimol/B1: 2.37798	Sterimol/B2: 2.51233	Sterimol/B3: 2.56542
Sterimol/B4: 5.87265	Sterimol/L: 16.7255

Surface and Volume Properties
Accessible surface: 490.95	Positive charged surface: 328.769	Negative charged surface: 162.181	Volume: 233.375
Hydrophobic surface: 396.645	Hydrophilic surface: 94.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.