MMsINC Database Search


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MMsINC code: MMs00003502

Type: Neutral
Formula: C₂₀H₁₄N₄

SMILES:

n1c(c(nnc1-c1ncccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.246 kcal/mol

Physical Properties
Molecular Weight: 310.36 g/mol	logS: -5.99468	SlogP: 4.2676	Reactive groups: 0

Topological Properties
Globularity: 0.0261702	Sterimol/B1: 2.63936	Sterimol/B2: 2.66308	Sterimol/B3: 3.31041
Sterimol/B4: 8.71302	Sterimol/L: 15.948

Surface and Volume Properties
Accessible surface: 544.872	Positive charged surface: 305.098	Negative charged surface: 234.265	Volume: 303.25
Hydrophobic surface: 472.51	Hydrophilic surface: 72.362

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.