MMsINC Database Search


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MMsINC code: MMs02242985

Type: Neutral
Formula: C₁₂H₁₆N₃+

SMILES:

[N+]1(CCCC1)(Cc1ncccc1)CC#N

InChI:

InChI=1/C12H16N3/c13-6-10-15(8-3-4-9-15)11-12-5-1-2-7-14-12/h1-2,5,7H,3-4,8-11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9222 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -0.95048	SlogP: 1.98218	Reactive groups: 0

Topological Properties
Globularity: 0.15289	Sterimol/B1: 2.50176	Sterimol/B2: 3.09578	Sterimol/B3: 3.41605
Sterimol/B4: 7.10873	Sterimol/L: 12.0168

Surface and Volume Properties
Accessible surface: 408.644	Positive charged surface: 291.46	Negative charged surface: 117.184	Volume: 211.875
Hydrophobic surface: 323.842	Hydrophilic surface: 84.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.