MMsINC Database Search


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MMsINC code: MMs03470155

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c(N)c2c(nc1N)cccc2\C=C\c1ccccc1

InChI:

InChI=1/C16H14N4/c17-15-14-12(10-9-11-5-2-1-3-6-11)7-4-8-13(14)19-16(18)20-15/h1-10H,(H4,17,18,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8117 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -5.36336	SlogP: 2.9646	Reactive groups: 0

Topological Properties
Globularity: 0.0171466	Sterimol/B1: 2.5775	Sterimol/B2: 2.6741	Sterimol/B3: 3.41048
Sterimol/B4: 6.36081	Sterimol/L: 15.4186

Surface and Volume Properties
Accessible surface: 489.356	Positive charged surface: 290.086	Negative charged surface: 193.862	Volume: 257
Hydrophobic surface: 323.791	Hydrophilic surface: 165.565

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.