MMsINC Database Search


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MMsINC code: MMs00280096

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2nc(nc(c2c1C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H16N4/c1-13-17-14(2)22-19(16-11-7-4-8-12-16)24-20(17)23-18(21-13)15-9-5-3-6-10-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7096 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -7.79988	SlogP: 4.37064	Reactive groups: 0

Topological Properties
Globularity: 0.00506522	Sterimol/B1: 1.98263	Sterimol/B2: 2.51201	Sterimol/B3: 2.51563
Sterimol/B4: 9.0134	Sterimol/L: 16.8027

Surface and Volume Properties
Accessible surface: 569.676	Positive charged surface: 322.535	Negative charged surface: 231.297	Volume: 310.25
Hydrophobic surface: 520.652	Hydrophilic surface: 49.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.