MMsINC Database Search


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MMsINC code: MMs01286237

Type: Tautomer
Formula: C₁₁H₁₄N₂

SMILES:

[nH]1c2c(nc1CCCC)cccc2

InChI:

InChI=1/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2094 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -3.02908	SlogP: 2.90547	Reactive groups: 0

Topological Properties
Globularity: 0.0434719	Sterimol/B1: 2.54524	Sterimol/B2: 3.31714	Sterimol/B3: 3.92851
Sterimol/B4: 4.38254	Sterimol/L: 14.1267

Surface and Volume Properties
Accessible surface: 412.738	Positive charged surface: 283.663	Negative charged surface: 129.075	Volume: 189.125
Hydrophobic surface: 346.396	Hydrophilic surface: 66.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01286236
ENAMINE-ZINC02713312