MMsINC Database Search


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MMsINC code: MMs03452784

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1NCc1ncccc1)-c1ccccc1

InChI:

InChI=1/C20H16N4/c1-2-8-15(9-3-1)19-23-18-12-5-4-11-17(18)20(24-19)22-14-16-10-6-7-13-21-16/h1-13H,14H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0083 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.59048	SlogP: 4.5703	Reactive groups: 0

Topological Properties
Globularity: 0.0380978	Sterimol/B1: 2.81348	Sterimol/B2: 3.52999	Sterimol/B3: 3.74148
Sterimol/B4: 10.2571	Sterimol/L: 16.5691

Surface and Volume Properties
Accessible surface: 585.983	Positive charged surface: 335.27	Negative charged surface: 239.641	Volume: 310.125
Hydrophobic surface: 531.647	Hydrophilic surface: 54.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.