MMsINC Database Search


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MMsINC code: MMs00092846

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(cc(nc1-n1ncc(c1)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H16N4/c1-15-13-21-24(14-15)20-22-18(16-8-4-2-5-9-16)12-19(23-20)17-10-6-3-7-11-17/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7587 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.99422	SlogP: 4.30472	Reactive groups: 0

Topological Properties
Globularity: 0.00344187	Sterimol/B1: 2.1055	Sterimol/B2: 2.51214	Sterimol/B3: 3.81204
Sterimol/B4: 10.2364	Sterimol/L: 15.2601

Surface and Volume Properties
Accessible surface: 584.697	Positive charged surface: 315.333	Negative charged surface: 258.293	Volume: 313.875
Hydrophobic surface: 518.308	Hydrophilic surface: 66.389

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.