MMsINC Database Search


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MMsINC code: MMs00781357

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

N(N=Nc1ccccc1)(CC#N)c1ccccc1

InChI:

InChI=1/C14H12N4/c15-11-12-18(14-9-5-2-6-10-14)17-16-13-7-3-1-4-8-13/h1-10H,12H2/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2299 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.42792	SlogP: 3.71548	Reactive groups: 0

Topological Properties
Globularity: 0.0201707	Sterimol/B1: 2.49577	Sterimol/B2: 3.78045	Sterimol/B3: 3.90932
Sterimol/B4: 6.19219	Sterimol/L: 14.5111

Surface and Volume Properties
Accessible surface: 483.203	Positive charged surface: 242.641	Negative charged surface: 240.562	Volume: 240.25
Hydrophobic surface: 398.773	Hydrophilic surface: 84.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.