MMsINC Database Search


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MMsINC code: MMs03453412

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c(Nc2ccc(cc2)-c2ccccc2)ccnc1N

InChI:

InChI=1/C16H14N4/c17-16-18-11-10-15(20-16)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7165 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -4.96832	SlogP: 3.4694	Reactive groups: 0

Topological Properties
Globularity: 0.0251475	Sterimol/B1: 2.79522	Sterimol/B2: 2.9068	Sterimol/B3: 3.92899
Sterimol/B4: 5.30185	Sterimol/L: 16.4374

Surface and Volume Properties
Accessible surface: 503.274	Positive charged surface: 302.59	Negative charged surface: 190.295	Volume: 260
Hydrophobic surface: 378.248	Hydrophilic surface: 125.026

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.