MMsINC Database Search


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MMsINC code: MMs03106794

Type: Neutral
Formula: C₁₆H₁₂N₄

SMILES:

n1c(nc2c(cccc2)c1NC)-c1cc(ccc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.301 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -5.27873	SlogP: 3.21018	Reactive groups: 0

Topological Properties
Globularity: 0.00473964	Sterimol/B1: 2.29126	Sterimol/B2: 2.37495	Sterimol/B3: 2.37516
Sterimol/B4: 8.67626	Sterimol/L: 14.2477

Surface and Volume Properties
Accessible surface: 496.983	Positive charged surface: 286.053	Negative charged surface: 199.859	Volume: 256.25
Hydrophobic surface: 371.206	Hydrophilic surface: 125.777

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.