MMsINC Database Search


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MMsINC code: MMs03592764

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

N(=C(/N\N=C\c1ccccc1)\N)/c1ccccc1

InChI:

InChI=1/C14H14N4/c15-14(17-13-9-5-2-6-10-13)18-16-11-12-7-3-1-4-8-12/h1-11H,(H3,15,17,18)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4616 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.63609	SlogP: 2.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0332735	Sterimol/B1: 2.98178	Sterimol/B2: 3.16456	Sterimol/B3: 3.44441
Sterimol/B4: 6.01904	Sterimol/L: 16.2323

Surface and Volume Properties
Accessible surface: 504.933	Positive charged surface: 310.821	Negative charged surface: 194.112	Volume: 243.875
Hydrophobic surface: 393.805	Hydrophilic surface: 111.128

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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Ions/Tautomers related molecules: no related molecules available.