MMsINC Database Search


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MMsINC code: MMs00179454

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n12nc(cc1-c1c(NC2c2cccnc2)cccc1)C

InChI:

InChI=1/C16H14N4/c1-11-9-15-13-6-2-3-7-14(13)18-16(20(15)19-11)12-5-4-8-17-10-12/h2-10,16,18H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4753 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -2.75929	SlogP: 3.32142	Reactive groups: 0

Topological Properties
Globularity: 0.209352	Sterimol/B1: 2.39194	Sterimol/B2: 3.54249	Sterimol/B3: 4.02996
Sterimol/B4: 9.55837	Sterimol/L: 11.6596

Surface and Volume Properties
Accessible surface: 484.437	Positive charged surface: 308.056	Negative charged surface: 176.381	Volume: 257.875
Hydrophobic surface: 424.836	Hydrophilic surface: 59.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.