MMsINC Database Search


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MMsINC code: MMs00305771

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

o1cccc1-c1c(C)c(nc(N)c1C#N)CC

InChI:

InChI=1/C13H13N3O/c1-3-10-8(2)12(11-5-4-6-17-11)9(7-14)13(15)16-10/h4-6H,3H2,1-2H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2051 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.17927	SlogP: 2.66627	Reactive groups: 0

Topological Properties
Globularity: 0.0868046	Sterimol/B1: 2.25643	Sterimol/B2: 2.75284	Sterimol/B3: 3.8298
Sterimol/B4: 6.72929	Sterimol/L: 12.4745

Surface and Volume Properties
Accessible surface: 447.885	Positive charged surface: 263.064	Negative charged surface: 184.82	Volume: 226.25
Hydrophobic surface: 280.63	Hydrophilic surface: 167.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.