MMsINC Database Search


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MMsINC code: MMs00097632

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1c(cc(nc1N(Cc1ccccc1)C#N)C)C

InChI:

InChI=1/C14H14N4/c1-11-8-12(2)17-14(16-11)18(10-15)9-13-6-4-3-5-7-13/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8715 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.6449	SlogP: 2.84752	Reactive groups: 0

Topological Properties
Globularity: 0.136403	Sterimol/B1: 2.03512	Sterimol/B2: 3.10582	Sterimol/B3: 4.21611
Sterimol/B4: 8.51678	Sterimol/L: 12.836

Surface and Volume Properties
Accessible surface: 480.199	Positive charged surface: 286.269	Negative charged surface: 193.93	Volume: 243.75
Hydrophobic surface: 391.935	Hydrophilic surface: 88.264

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.