MMsINC Database Search


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MMsINC code: MMs00275012

Type: Neutral
Formula: C₁₂H₁₇N₃

SMILES:

[nH]1c2c(nc1CCCCCN)cccc2

InChI:

InChI=1/C12H17N3/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8-9,13H2,(H,14,15)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1612 kcal/mol

Physical Properties
Molecular Weight: 203.289 g/mol	logS: -1.9681	SlogP: 2.23437	Reactive groups: 0

Topological Properties
Globularity: 0.0374963	Sterimol/B1: 2.32945	Sterimol/B2: 3.71888	Sterimol/B3: 3.91701
Sterimol/B4: 3.96246	Sterimol/L: 16.2526

Surface and Volume Properties
Accessible surface: 470.278	Positive charged surface: 344.673	Negative charged surface: 125.605	Volume: 218.875
Hydrophobic surface: 358.95	Hydrophilic surface: 111.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00275014
ASINEX-ZINC02568410