MMsINC Database Search


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MMsINC code: MMs03309264

Type: Neutral
Formula: C₁₄H₁₂N₄+2

SMILES:

[n+]1(cc(ccc1)C#N)CC[n+]1cc(ccc1)C#N

InChI:

InChI=1/C14H12N4/c15-9-13-3-1-5-17(11-13)7-8-18-6-2-4-14(10-16)12-18/h1-6,11-12H,7-8H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.007 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -1.10404	SlogP: 1.23797	Reactive groups: 0

Topological Properties
Globularity: 0.0247849	Sterimol/B1: 2.71741	Sterimol/B2: 2.76454	Sterimol/B3: 2.9158
Sterimol/B4: 6.36548	Sterimol/L: 14.8522

Surface and Volume Properties
Accessible surface: 477.649	Positive charged surface: 304.673	Negative charged surface: 172.975	Volume: 238.625
Hydrophobic surface: 257.268	Hydrophilic surface: 220.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.