MMsINC Database Search


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MMsINC code: MMs01009071

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

[nH]1c2c(nc1C(N1CCCCC1)C)cccc2

InChI:

InChI=1/C14H19N3/c1-11(17-9-5-2-6-10-17)14-15-12-7-3-4-8-13(12)16-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1687 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -2.58921	SlogP: 3.2053	Reactive groups: 0

Topological Properties
Globularity: 0.0756975	Sterimol/B1: 2.23985	Sterimol/B2: 2.27201	Sterimol/B3: 4.77015
Sterimol/B4: 6.15537	Sterimol/L: 14.0631

Surface and Volume Properties
Accessible surface: 457.933	Positive charged surface: 329.06	Negative charged surface: 128.873	Volume: 239
Hydrophobic surface: 405.754	Hydrophilic surface: 52.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01009072
CHEMDIV-ZINC06745974