MMsINC Database Search


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MMsINC code: MMs02197051

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1cnc2c(cccc2)c1N1CCCCCC1

InChI:

InChI=1/C14H17N3/c1-2-6-10-17(9-5-1)14-12-7-3-4-8-13(12)15-11-16-14/h3-4,7-8,11H,1-2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.108 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.32901	SlogP: 3.0102	Reactive groups: 0

Topological Properties
Globularity: 0.067597	Sterimol/B1: 2.55795	Sterimol/B2: 2.89871	Sterimol/B3: 3.5488
Sterimol/B4: 7.35507	Sterimol/L: 12.7454

Surface and Volume Properties
Accessible surface: 435.042	Positive charged surface: 311.793	Negative charged surface: 119.405	Volume: 229.875
Hydrophobic surface: 359.993	Hydrophilic surface: 75.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.