MMsINC Database Search


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MMsINC code: MMs00076017

Type: Neutral
Formula: C₁₆H₁₀N₄

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)CC#N)cccc2

InChI:

InChI=1/C16H10N4/c17-9-10-20-14-8-4-1-5-11(14)15-16(20)19-13-7-3-2-6-12(13)18-15/h1-8H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9211 kcal/mol

Physical Properties
Molecular Weight: 258.284 g/mol	logS: -4.77046	SlogP: 3.52768	Reactive groups: 0

Topological Properties
Globularity: 0.0235348	Sterimol/B1: 2.43954	Sterimol/B2: 2.46104	Sterimol/B3: 3.8827
Sterimol/B4: 7.8591	Sterimol/L: 13.9972

Surface and Volume Properties
Accessible surface: 480.213	Positive charged surface: 256.642	Negative charged surface: 217.728	Volume: 247.625
Hydrophobic surface: 354.999	Hydrophilic surface: 125.214

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.