MMsINC Database Search


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MMsINC code: MMs00829516

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1cnc2c(cccc2)c1N1CCC(CC1)C

InChI:

InChI=1/C14H17N3/c1-11-6-8-17(9-7-11)14-12-4-2-3-5-13(12)15-10-16-14/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5444 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.64246	SlogP: 2.8661	Reactive groups: 0

Topological Properties
Globularity: 0.0985754	Sterimol/B1: 3.62254	Sterimol/B2: 3.626	Sterimol/B3: 3.98302
Sterimol/B4: 5.9395	Sterimol/L: 13.5462

Surface and Volume Properties
Accessible surface: 454.455	Positive charged surface: 329.754	Negative charged surface: 120.132	Volume: 235.375
Hydrophobic surface: 363.621	Hydrophilic surface: 90.834

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.