MMsINC Database Search


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MMsINC code: MMs02700549

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccccc1)CC#N

InChI:

InChI=1/C14H14N3/c15-8-10-16-11-13(12-5-2-1-3-6-12)17-9-4-7-14(16)17/h1-3,5-6,11H,4,7,9-10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9718 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -2.74274	SlogP: 2.44515	Reactive groups: 0

Topological Properties
Globularity: 0.0486313	Sterimol/B1: 2.84769	Sterimol/B2: 3.81027	Sterimol/B3: 4.66165
Sterimol/B4: 4.90872	Sterimol/L: 12.7622

Surface and Volume Properties
Accessible surface: 453.851	Positive charged surface: 298.321	Negative charged surface: 155.531	Volume: 232.75
Hydrophobic surface: 336.868	Hydrophilic surface: 116.983

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