MMsINC Database Search


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MMsINC code: MMs03109998

Type: Neutral
Formula: C₁₆H₁₂N₄

SMILES:

n1cnc2c(cc(cc2)-c2ccccc2C#N)c1NC

InChI:

InChI=1/C16H12N4/c1-18-16-14-8-11(6-7-15(14)19-10-20-16)13-5-3-2-4-12(13)9-17/h2-8,10H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1133 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -5.01945	SlogP: 3.21018	Reactive groups: 0

Topological Properties
Globularity: 0.0588001	Sterimol/B1: 2.53654	Sterimol/B2: 3.40369	Sterimol/B3: 3.52767
Sterimol/B4: 7.46423	Sterimol/L: 13.491

Surface and Volume Properties
Accessible surface: 488.437	Positive charged surface: 311.212	Negative charged surface: 167.486	Volume: 255.25
Hydrophobic surface: 339.473	Hydrophilic surface: 148.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.