MMsINC Database Search


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MMsINC code: MMs01207332

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1c(nc2c(cccc2)c1NCC)CC

InChI:

InChI=1/C12H15N3/c1-3-11-14-10-8-6-5-7-9(10)12(15-11)13-4-2/h5-8H,3-4H2,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7486 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -2.76341	SlogP: 2.62397	Reactive groups: 0

Topological Properties
Globularity: 0.0606476	Sterimol/B1: 2.06154	Sterimol/B2: 2.51299	Sterimol/B3: 3.42355
Sterimol/B4: 9.42535	Sterimol/L: 11.695

Surface and Volume Properties
Accessible surface: 448.094	Positive charged surface: 300.367	Negative charged surface: 141.24	Volume: 209.5
Hydrophobic surface: 351.92	Hydrophilic surface: 96.174

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.