MMsINC Database Search


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MMsINC code: MMs00140103

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1c(N)c2c(nc1Nc1ccccc1)cccc2

InChI:

InChI=1/C14H12N4/c15-13-11-8-4-5-9-12(11)17-14(18-13)16-10-6-2-1-3-7-10/h1-9H,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9178 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -4.38862	SlogP: 2.9556	Reactive groups: 0

Topological Properties
Globularity: 0.0206911	Sterimol/B1: 2.68266	Sterimol/B2: 2.70366	Sterimol/B3: 3.79136
Sterimol/B4: 4.88802	Sterimol/L: 14.3533

Surface and Volume Properties
Accessible surface: 453.63	Positive charged surface: 266.544	Negative charged surface: 182.345	Volume: 229.25
Hydrophobic surface: 334.949	Hydrophilic surface: 118.681

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.