MMsINC Database Search


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MMsINC code: MMs03264449

Type: Neutral
Formula: C₁₂H₁₉N₃

SMILES:

n1ccccc1N\N=C(/CCCC)\CC

InChI:

InChI=1/C12H19N3/c1-3-5-8-11(4-2)14-15-12-9-6-7-10-13-12/h6-7,9-10H,3-5,8H2,1-2H3,(H,13,15)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9863 kcal/mol

Physical Properties
Molecular Weight: 205.305 g/mol	logS: -2.03963	SlogP: 3.4497	Reactive groups: 0

Topological Properties
Globularity: 0.0521555	Sterimol/B1: 2.15434	Sterimol/B2: 3.23249	Sterimol/B3: 3.77322
Sterimol/B4: 6.8169	Sterimol/L: 15.1157

Surface and Volume Properties
Accessible surface: 484.359	Positive charged surface: 341.594	Negative charged surface: 142.765	Volume: 231
Hydrophobic surface: 400.559	Hydrophilic surface: 83.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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.